5-(2,6-Dimethoxyphenyl)-5-oxovaleric acid

CAS
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CAS
898792-47-7
Size
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Purity
96%
Price
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Availability
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Catalog Number

ACM898792477

Product Name

5-(2,6-Dimethoxyphenyl)-5-oxovaleric acid

Structure

Structure

CAS

898792-47-7

Category

Heterocyclic Organic Compound

Synonyms

5-(2,6-DIMETHOXYPHENYL)-5-OXOVALERIC ACID

IUPAC Name

5-(2,6-dimethoxyphenyl)-5-oxopentanoic acid

Molecular Weight

252.26

Molecular Formula

C₁₃H₁₆O₅

Canonical SMILES

COC1=C(C(=CC=C1)OC)C(=O)CCCC(=O)O

InChI Key

KPTWCLPZKPCJCX-UHFFFAOYSA-N

Boiling Point

448.4ºC at 760 mmHg

Flash Point

170.6ºC

Density

1.183g/cm³

Exact Mass

252.10000

H-Bond Acceptor

5

H-Bond Donor

1

MSDS

COA

Spec Sheet

Download Spec Sheet

What is the molecular formula of the compound?

The molecular formula of the compound is C13H16O5.

When was the compound created and last modified?

The compound was created on February 29, 2008, and last modified on December 30, 2023.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 5-(2,6-dimethoxyphenyl)-5-oxopentanoic acid.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C13H16O5/c1-17-10-6-4-7-11(18-2)13(10)9(14)5-3-8-12(15)16/h4,6-7H,3,5,8H2,1-2H3,(H,15,16).

What is the molecular weight of the compound?

The molecular weight of the compound is 252.26 g/mol.

How many hydrogen bond donor count does the compound have?

The compound has 1 hydrogen bond donor count.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value of the compound is 1.3.

What is the topological polar surface area of the compound?

The topological polar surface area of the compound is 72.8 Å2.

How many rotatable bond counts does the compound have?

The compound has 7 rotatable bond counts.

Is the compound canonicalized?

Yes, the compound is canonicalized.

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