1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid

C16H22O3 — CID 28937797

IUPAC1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid
SMILESCCOc1ccc(C2(C(=O)O)CCCCCC2)cc1
InChIInChI=1S/C16H22O3/c1-2-19-14-9-7-13(8-10-14)16(15(17)18)11-5-3-4-6-12-16/h7-10H,2-6,11-12H2,1H3,(H,17,18)
InChIKeyGPIYJXCCIBLKHG-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.76
Rot. Bonds4

About 1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid

1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid (PubChem CID 28937797) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid
PubChem CID28937797
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid
SMILESCCOc1ccc(C2(C(=O)O)CCCCCC2)cc1
InChIInChI=1S/C16H22O3/c1-2-19-14-9-7-13(8-10-14)16(15(17)18)11-5-3-4-6-12-16/h7-10H,2-6,11-12H2,1H3,(H,17,18)
InChIKeyGPIYJXCCIBLKHG-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-ethoxyphenyl)cyclobutane-1-carbohydrazide
CID 116844292
ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate
CID 71404430
(4-ethoxyphenyl)-(1-phenylcyclobutyl)methanone
CID 63410078
1-(4-ethoxyphenoxy)cyclohexane-1-carboxylic acid
CID 82133597
1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid
CID 117480882
N-(4-ethoxyphenyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 94829289
1-[4-(diethylamino)phenyl]cyclohexane-1-carboxylic acid
CID 117440769
1-[4-(2-hydroxyethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 117317655
1-[4-(diethylamino)phenyl]cyclopentane-1-carboxylic acid
CID 117408044
1-(3,4-diethylphenyl)cyclohexane-1-carboxylic acid
CID 117405456
1-[2-(4-ethoxyphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 58304082
2,2-dichloroethenyl 1-(4-ethoxyphenyl)cyclopropane-1-carboxylate
CID 87512433

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid (CID 28937797) is 1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid is CCOc1ccc(C2(C(=O)O)CCCCCC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid?
The InChIKey is GPIYJXCCIBLKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-2-19-14-9-7-13(8-10-14)16(15(17)18)11-5-3-4-6-12-16/h7-10H,2-6,11-12H2,1H3,(H,17,18).
What are the key properties of 1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid?
1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid has a molecular weight of 262.35 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 28937797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).