2-[4-(2-methylheptoxy)phenyl]acetic acid

C16H24O3 — CID 54140493

IUPAC2-[4-(2-methylheptoxy)phenyl]acetic acid
SMILESCCCCCC(C)COc1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H24O3/c1-3-4-5-6-13(2)12-19-15-9-7-14(8-10-15)11-16(17)18/h7-10,13H,3-6,11-12H2,1-2H3,(H,17,18)
InChIKeyOATDIPOPFAEBMF-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.91
Rot. Bonds9

About 2-[4-(2-methylheptoxy)phenyl]acetic acid

2-[4-(2-methylheptoxy)phenyl]acetic acid (PubChem CID 54140493) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-[4-(2-methylheptoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylheptoxy)phenyl]acetic acid
PubChem CID54140493
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name2-[4-(2-methylheptoxy)phenyl]acetic acid
SMILESCCCCCC(C)COc1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H24O3/c1-3-4-5-6-13(2)12-19-15-9-7-14(8-10-15)11-16(17)18/h7-10,13H,3-6,11-12H2,1-2H3,(H,17,18)
InChIKeyOATDIPOPFAEBMF-UHFFFAOYSA-N
XLogP3.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-methylundecoxy)phenyl]propanoic acid
CID 58795117
2-(4-butoxyphenyl)acetic acid;3-hydroxyhexadecanoic acid
CID 70199152
2,6-dimethyldodecoxybenzene
CID 163303723
2,6-dimethyltetradecoxybenzene
CID 163303720
2-[4-[(2R)-pentan-2-yl]oxyphenyl]acetic acid
CID 124632287
2-[4-[2-[methyl(pentan-2-yl)amino]ethoxy]phenyl]acetic acid
CID 63066904
1-(4-pentylphenoxy)propan-2-ol
CID 142276328
2-[4-(4-ethoxyphenyl)phenyl]acetic acid
CID 1394503
3-methyloctan-2-one;1-(4-phenylmethoxyphenyl)propan-2-one
CID 142081046
2-(4-pentoxyphenyl)acetate
CID 7009494
2-[4-(1-bromobutoxy)phenyl]acetic acid
CID 54461167
1-[4-(2-hydroxybutoxy)phenyl]-3-[4-(2-methylbutoxy)phenyl]propan-2-one
CID 170386830

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylheptoxy)phenyl]acetic acid?
The IUPAC name of 2-[4-(2-methylheptoxy)phenyl]acetic acid (CID 54140493) is 2-[4-(2-methylheptoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylheptoxy)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2-methylheptoxy)phenyl]acetic acid is CCCCCC(C)COc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(2-methylheptoxy)phenyl]acetic acid?
The InChIKey is OATDIPOPFAEBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-3-4-5-6-13(2)12-19-15-9-7-14(8-10-15)11-16(17)18/h7-10,13H,3-6,11-12H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(2-methylheptoxy)phenyl]acetic acid?
2-[4-(2-methylheptoxy)phenyl]acetic acid has a molecular weight of 264.37 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylheptoxy)phenyl]acetic acid is sourced from PubChem (CID 54140493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).