1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid

C16H28O2 — CID 114193201

IUPAC1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(CCC2CCCCC2)CCCCCC1
InChIInChI=1S/C16H28O2/c17-15(18)16(11-6-1-2-7-12-16)13-10-14-8-4-3-5-9-14/h14H,1-13H2,(H,17,18)
InChIKeyLVSWQCGWVDEBNP-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.77
Rot. Bonds4

About 1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid

1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid (PubChem CID 114193201) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid
PubChem CID114193201
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(CCC2CCCCC2)CCCCCC1
InChIInChI=1S/C16H28O2/c17-15(18)16(11-6-1-2-7-12-16)13-10-14-8-4-3-5-9-14/h14H,1-13H2,(H,17,18)
InChIKeyLVSWQCGWVDEBNP-UHFFFAOYSA-N
XLogP4.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid
CID 114193199
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CID 115246539
1-(2-hydroxyethyl)cyclohexane-1-carboxylic acid
CID 3060307
1-[5-(1-carboxycyclohexyl)pentyl]cyclohexane-1-carboxylic acid
CID 19090977
1-propylcyclooctane-1-carboxylic acid
CID 80611944
1-(2-carboxyethyl)cyclodecane-1-carboxylic acid
CID 66633361
1-[5-(1-carboxycyclopentyl)pentyl]cyclopentane-1-carboxylic acid
CID 54469920
1-[(4-cyclohexylbutanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81361691
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-octylcyclononane-1-carboxylic acid
CID 71245674
1-[(2-cyclopropylethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444820
1-(3-carboxypropyl)cyclodecane-1-carboxylic acid
CID 66632824

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid (CID 114193201) is 1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid is O=C(O)C1(CCC2CCCCC2)CCCCCC1.
What is the InChIKey of 1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid?
The InChIKey is LVSWQCGWVDEBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c17-15(18)16(11-6-1-2-7-12-16)13-10-14-8-4-3-5-9-14/h14H,1-13H2,(H,17,18).
What are the key properties of 1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid?
1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid has a molecular weight of 252.40 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114193201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).