2-[3-(4-methoxyphenyl)propyl]butanedioic acid

C14H18O5 — CID 54505508

IUPAC2-[3-(4-methoxyphenyl)propyl]butanedioic acid
SMILESCOc1ccc(CCCC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H18O5/c1-19-12-7-5-10(6-8-12)3-2-4-11(14(17)18)9-13(15)16/h5-8,11H,2-4,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyYFJSDAMVAJXVAQ-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.19
Rot. Bonds8

About 2-[3-(4-methoxyphenyl)propyl]butanedioic acid

2-[3-(4-methoxyphenyl)propyl]butanedioic acid (PubChem CID 54505508) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)propyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)propyl]butanedioic acid
PubChem CID54505508
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name2-[3-(4-methoxyphenyl)propyl]butanedioic acid
SMILESCOc1ccc(CCCC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H18O5/c1-19-12-7-5-10(6-8-12)3-2-4-11(14(17)18)9-13(15)16/h5-8,11H,2-4,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyYFJSDAMVAJXVAQ-UHFFFAOYSA-N
XLogP2.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-5-(4-methoxyphenyl)pentanoic acid
CID 23157957
2-[5-(4-methoxyphenyl)pentyl]octanoic acid
CID 139937458
2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid
CID 139705844
5-(4-methoxyphenyl)-2-phenylpentanoic acid
CID 81008725
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid
CID 139937457
(2R)-2-amino-4-(4-methoxyphenyl)butanoic acid
CID 18394844
2-[(4-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79418636
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
2-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-5-naphthalen-1-ylpentanoic acid
CID 46244432
3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid
CID 66115946

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)propyl]butanedioic acid?
The IUPAC name of 2-[3-(4-methoxyphenyl)propyl]butanedioic acid (CID 54505508) is 2-[3-(4-methoxyphenyl)propyl]butanedioic acid.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)propyl]butanedioic acid?
The canonical SMILES for 2-[3-(4-methoxyphenyl)propyl]butanedioic acid is COc1ccc(CCCC(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)propyl]butanedioic acid?
The InChIKey is YFJSDAMVAJXVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-19-12-7-5-10(6-8-12)3-2-4-11(14(17)18)9-13(15)16/h5-8,11H,2-4,9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3-(4-methoxyphenyl)propyl]butanedioic acid?
2-[3-(4-methoxyphenyl)propyl]butanedioic acid has a molecular weight of 266.29 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)propyl]butanedioic acid is sourced from PubChem (CID 54505508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).