5-methyl-4-oxo-6-phenylheptanoic acid

C14H18O3 — CID 91535894

IUPAC5-methyl-4-oxo-6-phenylheptanoic acid
SMILESCC(C(=O)CCC(=O)O)C(C)c1ccccc1
InChIInChI=1S/C14H18O3/c1-10(12-6-4-3-5-7-12)11(2)13(15)8-9-14(16)17/h3-7,10-11H,8-9H2,1-2H3,(H,16,17)
InChIKeyYCMLEZQIGUXJMX-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.86
Rot. Bonds6

About 5-methyl-4-oxo-6-phenylheptanoic acid

5-methyl-4-oxo-6-phenylheptanoic acid (PubChem CID 91535894) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 5-methyl-4-oxo-6-phenylheptanoic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-6-phenylheptanoic acid
PubChem CID91535894
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name5-methyl-4-oxo-6-phenylheptanoic acid
SMILESCC(C(=O)CCC(=O)O)C(C)c1ccccc1
InChIInChI=1S/C14H18O3/c1-10(12-6-4-3-5-7-12)11(2)13(15)8-9-14(16)17/h3-7,10-11H,8-9H2,1-2H3,(H,16,17)
InChIKeyYCMLEZQIGUXJMX-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-methyl-2-phenyloctan-4-one
CID 100930567
2-methyl-3-phenylbutanoic acid
CID 29759
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
(3R)-2-methyl-3-phenylbutanamide
CID 140836270
2-methyl-3-phenyl-N-propan-2-ylbutanamide
CID 134975619
2-(1-phenylethyl)butanedioic acid
CID 2837676
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
(5S)-5-benzamido-4-oxohexanoic acid
CID 129362331
3-(1-phenylethylamino)propanoic acid
CID 2826777
3-ethyl-4-phenylpentanoic acid
CID 57075927
acetic acid;2-phenylpropane-1,1-diol
CID 57375719

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-6-phenylheptanoic acid?
The IUPAC name of 5-methyl-4-oxo-6-phenylheptanoic acid (CID 91535894) is 5-methyl-4-oxo-6-phenylheptanoic acid.
What is the SMILES notation for 5-methyl-4-oxo-6-phenylheptanoic acid?
The canonical SMILES for 5-methyl-4-oxo-6-phenylheptanoic acid is CC(C(=O)CCC(=O)O)C(C)c1ccccc1.
What is the InChIKey of 5-methyl-4-oxo-6-phenylheptanoic acid?
The InChIKey is YCMLEZQIGUXJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(12-6-4-3-5-7-12)11(2)13(15)8-9-14(16)17/h3-7,10-11H,8-9H2,1-2H3,(H,16,17).
What are the key properties of 5-methyl-4-oxo-6-phenylheptanoic acid?
5-methyl-4-oxo-6-phenylheptanoic acid has a molecular weight of 234.29 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-6-phenylheptanoic acid is sourced from PubChem (CID 91535894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).