2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid

C16H22O3 — CID 81008451

IUPAC2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid
SMILESCOc1ccc(C)cc1C1CCCCCC1C(=O)O
InChIInChI=1S/C16H22O3/c1-11-8-9-15(19-2)14(10-11)12-6-4-3-5-7-13(12)16(17)18/h8-10,12-13H,3-7H2,1-2H3,(H,17,18)
InChIKeyQWHAGOKBDYFJCN-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.75
Rot. Bonds3

About 2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid

2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid (PubChem CID 81008451) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid
PubChem CID81008451
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid
SMILESCOc1ccc(C)cc1C1CCCCCC1C(=O)O
InChIInChI=1S/C16H22O3/c1-11-8-9-15(19-2)14(10-11)12-6-4-3-5-7-13(12)16(17)18/h8-10,12-13H,3-7H2,1-2H3,(H,17,18)
InChIKeyQWHAGOKBDYFJCN-UHFFFAOYSA-N
XLogP3.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-fluoro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 82782977
2-(2-methoxy-5-methylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81021418
4-(2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 83652520
(1R,3R,4R)-4-(2-methoxy-5-methylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 94845843
2-(4-chloro-3-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 81021525
trans-(1R,2R)-2-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 54256967
2-(3-fluoro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 81009100
2-(2-fluoro-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 81009348
2-(3-methoxy-2-pyridinyl)cycloheptane-1-carboxylic acid
CID 114054225
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
2-(2,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 81008806
trans-(1R,2R)-2-(5-bromo-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 93299464

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid (CID 81008451) is 2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid is COc1ccc(C)cc1C1CCCCCC1C(=O)O.
What is the InChIKey of 2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid?
The InChIKey is QWHAGOKBDYFJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-11-8-9-15(19-2)14(10-11)12-6-4-3-5-7-13(12)16(17)18/h8-10,12-13H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid?
2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid has a molecular weight of 262.35 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 81008451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).