2-(3-heptan-2-yl-2-methylphenyl)acetic acid

C16H24O2 — CID 175100032

IUPAC2-(3-heptan-2-yl-2-methylphenyl)acetic acid
SMILESCCCCCC(C)c1cccc(CC(=O)O)c1C
InChIInChI=1S/C16H24O2/c1-4-5-6-8-12(2)15-10-7-9-14(13(15)3)11-16(17)18/h7,9-10,12H,4-6,8,11H2,1-3H3,(H,17,18)
InChIKeyHQAQCRCGEVAZQF-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.31
Rot. Bonds7

About 2-(3-heptan-2-yl-2-methylphenyl)acetic acid

2-(3-heptan-2-yl-2-methylphenyl)acetic acid (PubChem CID 175100032) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-(3-heptan-2-yl-2-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-heptan-2-yl-2-methylphenyl)acetic acid
PubChem CID175100032
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-(3-heptan-2-yl-2-methylphenyl)acetic acid
SMILESCCCCCC(C)c1cccc(CC(=O)O)c1C
InChIInChI=1S/C16H24O2/c1-4-5-6-8-12(2)15-10-7-9-14(13(15)3)11-16(17)18/h7,9-10,12H,4-6,8,11H2,1-3H3,(H,17,18)
InChIKeyHQAQCRCGEVAZQF-UHFFFAOYSA-N
XLogP4.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 68852167
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1-methyl-2-octan-2-ylbenzene
CID 86190056
(E)-2-(2-octan-2-ylphenyl)but-2-enoic acid
CID 70257848
2-(2-propan-2-ylphenyl)acetic acid;hydrochloride
CID 70396456
1-bromo-2-heptan-2-ylbenzene
CID 59216916
1-ethyl-2-hexyl-3-propan-2-ylbenzene
CID 141013898
1-bromo-2-[(2R)-nonan-2-yl]benzene
CID 139715975
1-undecan-2-yl-9H-carbazole
CID 173176720
2-[2-methyl-3-(2-oxopropyl)phenyl]acetic acid
CID 134620938

Frequently Asked Questions

What is the IUPAC name of 2-(3-heptan-2-yl-2-methylphenyl)acetic acid?
The IUPAC name of 2-(3-heptan-2-yl-2-methylphenyl)acetic acid (CID 175100032) is 2-(3-heptan-2-yl-2-methylphenyl)acetic acid.
What is the SMILES notation for 2-(3-heptan-2-yl-2-methylphenyl)acetic acid?
The canonical SMILES for 2-(3-heptan-2-yl-2-methylphenyl)acetic acid is CCCCCC(C)c1cccc(CC(=O)O)c1C.
What is the InChIKey of 2-(3-heptan-2-yl-2-methylphenyl)acetic acid?
The InChIKey is HQAQCRCGEVAZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-5-6-8-12(2)15-10-7-9-14(13(15)3)11-16(17)18/h7,9-10,12H,4-6,8,11H2,1-3H3,(H,17,18).
What are the key properties of 2-(3-heptan-2-yl-2-methylphenyl)acetic acid?
2-(3-heptan-2-yl-2-methylphenyl)acetic acid has a molecular weight of 248.37 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-heptan-2-yl-2-methylphenyl)acetic acid is sourced from PubChem (CID 175100032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).