2-benzyl-4-methylheptanoic acid

C15H22O2 — CID 62266775

IUPAC2-benzyl-4-methylheptanoic acid
SMILESCCCC(C)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H22O2/c1-3-7-12(2)10-14(15(16)17)11-13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3,(H,16,17)
InChIKeyGKTSPYVEVHSUKS-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.76
Rot. Bonds7

About 2-benzyl-4-methylheptanoic acid

2-benzyl-4-methylheptanoic acid (PubChem CID 62266775) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-benzyl-4-methylheptanoic acid.

Molecular Properties

Compound Name2-benzyl-4-methylheptanoic acid
PubChem CID62266775
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-benzyl-4-methylheptanoic acid
SMILESCCCC(C)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H22O2/c1-3-7-12(2)10-14(15(16)17)11-13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3,(H,16,17)
InChIKeyGKTSPYVEVHSUKS-UHFFFAOYSA-N
XLogP3.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-methyl-2-[(4-methylphenyl)methyl]heptanoic acid
CID 63401940
2-benzyl-4-methylpentanoic acid
CID 15416243
3-benzylhexan-2-one
CID 12816361
2-benzyldodecanoic acid
CID 14250629
4-methyl-2-phenylheptanoic acid
CID 65430207
(4-methyl-2-methylsulfanylheptyl)benzene
CID 70206461
2-benzyl-4-propoxybutanoic acid
CID 106454836
2-(3-methylhexanoylamino)-3-phenylpropanoic acid
CID 119165826
2-benzylbutanedioic acid;ethanol
CID 174894815
amino 2-benzyl-4-methyl-5-phenylpentanoate
CID 175118949
4-amino-2-benzylbutanoic acid
CID 16679765
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-methylheptanoic acid?
The IUPAC name of 2-benzyl-4-methylheptanoic acid (CID 62266775) is 2-benzyl-4-methylheptanoic acid.
What is the SMILES notation for 2-benzyl-4-methylheptanoic acid?
The canonical SMILES for 2-benzyl-4-methylheptanoic acid is CCCC(C)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-4-methylheptanoic acid?
The InChIKey is GKTSPYVEVHSUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-3-7-12(2)10-14(15(16)17)11-13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3,(H,16,17).
What are the key properties of 2-benzyl-4-methylheptanoic acid?
2-benzyl-4-methylheptanoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methylheptanoic acid is sourced from PubChem (CID 62266775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).