3-[4-(3-methylbutanoyl)phenyl]propanoic acid

C14H18O3 — CID 94686145

IUPAC3-[4-(3-methylbutanoyl)phenyl]propanoic acid
SMILESCC(C)CC(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-10(2)9-13(15)12-6-3-11(4-7-12)5-8-14(16)17/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,17)
InChIKeyOFNNLQIQOUNIKM-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.93
Rot. Bonds6

About 3-[4-(3-methylbutanoyl)phenyl]propanoic acid

3-[4-(3-methylbutanoyl)phenyl]propanoic acid (PubChem CID 94686145) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 3-[4-(3-methylbutanoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-methylbutanoyl)phenyl]propanoic acid
PubChem CID94686145
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name3-[4-(3-methylbutanoyl)phenyl]propanoic acid
SMILESCC(C)CC(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-10(2)9-13(15)12-6-3-11(4-7-12)5-8-14(16)17/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,17)
InChIKeyOFNNLQIQOUNIKM-UHFFFAOYSA-N
XLogP2.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-butylphenyl)-3-methylbutan-1-one
CID 43160107
3-[4-[2-[2-(4-ethylphenyl)-2-oxoethyl]pentyl]phenyl]propanoic acid
CID 143472658
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid
CID 2757308
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238
[4-(2-carboxyethyl)phenyl]-di(propan-2-yl)sulfanium
CID 143652387
3-(4-pent-2-en-3-ylphenyl)propanoic acid
CID 68735558
3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid
CID 167258997
5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid
CID 10741308
3-[4-(3-methoxybutyl)phenyl]propanoic acid
CID 117114845
3-[4-[(Z)-but-2-enoyl]phenyl]propanoic acid
CID 129322720
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylbutanoyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(3-methylbutanoyl)phenyl]propanoic acid (CID 94686145) is 3-[4-(3-methylbutanoyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3-methylbutanoyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(3-methylbutanoyl)phenyl]propanoic acid is CC(C)CC(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(3-methylbutanoyl)phenyl]propanoic acid?
The InChIKey is OFNNLQIQOUNIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(2)9-13(15)12-6-3-11(4-7-12)5-8-14(16)17/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-(3-methylbutanoyl)phenyl]propanoic acid?
3-[4-(3-methylbutanoyl)phenyl]propanoic acid has a molecular weight of 234.29 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylbutanoyl)phenyl]propanoic acid is sourced from PubChem (CID 94686145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).