2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid

C17H24O2 — CID 81009224

IUPAC2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid
SMILESCCc1ccc(CC2CCCCCC2C(=O)O)cc1
InChIInChI=1S/C17H24O2/c1-2-13-8-10-14(11-9-13)12-15-6-4-3-5-7-16(15)17(18)19/h8-11,15-16H,2-7,12H2,1H3,(H,18,19)
InChIKeyQMFSEFXZQSFNSX-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.07
Rot. Bonds4

About 2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid

2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 81009224) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid
PubChem CID81009224
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid
SMILESCCc1ccc(CC2CCCCCC2C(=O)O)cc1
InChIInChI=1S/C17H24O2/c1-2-13-8-10-14(11-9-13)12-15-6-4-3-5-7-16(15)17(18)19/h8-11,15-16H,2-7,12H2,1H3,(H,18,19)
InChIKeyQMFSEFXZQSFNSX-UHFFFAOYSA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid (CID 81009224) is 2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid is CCc1ccc(CC2CCCCCC2C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is QMFSEFXZQSFNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-2-13-8-10-14(11-9-13)12-15-6-4-3-5-7-16(15)17(18)19/h8-11,15-16H,2-7,12H2,1H3,(H,18,19).
What are the key properties of 2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid?
2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 260.38 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 81009224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).