7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid

C17H26O3 — CID 139937457

IUPAC7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid
SMILESCOc1ccc(CCCCCC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C17H26O3/c1-13(2)16(17(18)19)8-6-4-5-7-14-9-11-15(20-3)12-10-14/h9-13,16H,4-8H2,1-3H3,(H,18,19)
InChIKeyMCHCXCIUMXCCKW-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.15
Rot. Bonds9

About 7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid

7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid (PubChem CID 139937457) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid
PubChem CID139937457
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid
SMILESCOc1ccc(CCCCCC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C17H26O3/c1-13(2)16(17(18)19)8-6-4-5-7-14-9-11-15(20-3)12-10-14/h9-13,16H,4-8H2,1-3H3,(H,18,19)
InChIKeyMCHCXCIUMXCCKW-UHFFFAOYSA-N
XLogP4.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.15
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

7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
2-[5-(4-methoxyphenyl)pentyl]octanoic acid
CID 139937458
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
2-hydroxy-5-(4-methoxyphenyl)pentanoic acid
CID 23157957
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid
CID 94966651
2-[3-(4-methoxyphenyl)propyl]butanedioic acid
CID 54505508
7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
CID 139937428
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
6-(4-methoxyphenyl)hexan-2-yl benzoate
CID 175474709
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
2-(4-methoxyphenyl)sulfanyl-7-phenylheptanoic acid
CID 23047903
5-(4-methoxyphenyl)-2-phenylpentanoic acid
CID 81008725

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid?
The IUPAC name of 7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid (CID 139937457) is 7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid.
What is the SMILES notation for 7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid?
The canonical SMILES for 7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid is COc1ccc(CCCCCC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid?
The InChIKey is MCHCXCIUMXCCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-13(2)16(17(18)19)8-6-4-5-7-14-9-11-15(20-3)12-10-14/h9-13,16H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid?
7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid has a molecular weight of 278.39 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-2-propan-2-ylheptanoic acid is sourced from PubChem (CID 139937457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).