4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride

C12H17ClO4 — CID 139764480

IUPAC4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
SMILESCOc1cccc(CCCC(=O)O)c1OC.Cl
InChIInChI=1S/C12H16O4.ClH/c1-15-10-7-3-5-9(12(10)16-2)6-4-8-11(13)14;/h3,5,7H,4,6,8H2,1-2H3,(H,13,14);1H
InChIKeyPVXMHLUUUZBSIK-UHFFFAOYSA-N
MW260.72 g/mol
LogP2.53
Rot. Bonds6

About 4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride

4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride (PubChem CID 139764480) has the molecular formula C12H17ClO4 and a molecular weight of 260.72 g/mol. Its IUPAC name is 4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
PubChem CID139764480
Molecular FormulaC12H17ClO4
Molecular Weight260.72 g/mol
Exact Mass260.08
IUPAC Name4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
SMILESCOc1cccc(CCCC(=O)O)c1OC.Cl
InChIInChI=1S/C12H16O4.ClH/c1-15-10-7-3-5-9(12(10)16-2)6-4-8-11(13)14;/h3,5,7H,4,6,8H2,1-2H3,(H,13,14);1H
InChIKeyPVXMHLUUUZBSIK-UHFFFAOYSA-N
XLogP2.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methoxy-2-methylphenyl)butanoic acid
CID 18626500
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride
CID 67393300
4-(2-benzyl-3-methoxyphenyl)butanoic acid
CID 22324958
(2,3-dimethoxyphenyl)methanamine;5,5-dimethylhexanoic acid
CID 167496510
4-[2-methoxy-3-(thiolan-3-yloxy)phenyl]butanoic acid
CID 117477685
4-[2-methoxy-6-(methoxymethyl)phenyl]butanoic acid
CID 115006348
4-[2-methoxy-3-(oxan-3-yloxy)phenyl]butanoic acid
CID 117474860
8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid
CID 133052556
4-[2-methoxy-3-(thian-3-yloxy)phenyl]butanoic acid
CID 117495420
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride?
The IUPAC name of 4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride (CID 139764480) is 4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride.
What is the SMILES notation for 4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride?
The canonical SMILES for 4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride is COc1cccc(CCCC(=O)O)c1OC.Cl.
What is the InChIKey of 4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride?
The InChIKey is PVXMHLUUUZBSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4.ClH/c1-15-10-7-3-5-9(12(10)16-2)6-4-8-11(13)14;/h3,5,7H,4,6,8H2,1-2H3,(H,13,14);1H.
What are the key properties of 4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride?
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride has a molecular weight of 260.72 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride is sourced from PubChem (CID 139764480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).