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

C16H28O2 — CID 79428746

IUPAC1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid
SMILESCCC1CCC(C2(C(=O)O)CCCCCC2)CC1
InChIInChI=1S/C16H28O2/c1-2-13-7-9-14(10-8-13)16(15(17)18)11-5-3-4-6-12-16/h13-14H,2-12H2,1H3,(H,17,18)
InChIKeyKRIAXTYFAJQSQT-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.63
Rot. Bonds3

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

1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid (PubChem CID 79428746) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid
PubChem CID79428746
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid
SMILESCCC1CCC(C2(C(=O)O)CCCCCC2)CC1
InChIInChI=1S/C16H28O2/c1-2-13-7-9-14(10-8-13)16(15(17)18)11-5-3-4-6-12-16/h13-14H,2-12H2,1H3,(H,17,18)
InChIKeyKRIAXTYFAJQSQT-UHFFFAOYSA-N
XLogP4.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid (CID 79428746) is 1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid is CCC1CCC(C2(C(=O)O)CCCCCC2)CC1.
What is the InChIKey of 1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid?
The InChIKey is KRIAXTYFAJQSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-2-13-7-9-14(10-8-13)16(15(17)18)11-5-3-4-6-12-16/h13-14H,2-12H2,1H3,(H,17,18).
What are the key properties of 1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid?
1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid has a molecular weight of 252.40 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 79428746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).