1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid

C20H28O2 — CID 117484282

IUPAC1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(c2ccccc2C2(C(=O)O)CC2)CC1
InChIInChI=1S/C20H28O2/c1-19(2,3)15-10-8-14(9-11-15)16-6-4-5-7-17(16)20(12-13-20)18(21)22/h4-7,14-15H,8-13H2,1-3H3,(H,21,22)
InChIKeyBFQNBYGALNWMFF-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.12
Rot. Bonds3

About 1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid

1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 117484282) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID117484282
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(c2ccccc2C2(C(=O)O)CC2)CC1
InChIInChI=1S/C20H28O2/c1-19(2,3)15-10-8-14(9-11-15)16-6-4-5-7-17(16)20(12-13-20)18(21)22/h4-7,14-15H,8-13H2,1-3H3,(H,21,22)
InChIKeyBFQNBYGALNWMFF-UHFFFAOYSA-N
XLogP5.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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2-Phenylbutyric Acid
CID 7012
Diphenylacetic Acid
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid (CID 117484282) is 1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid is CC(C)(C)C1CCC(c2ccccc2C2(C(=O)O)CC2)CC1.
What is the InChIKey of 1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is BFQNBYGALNWMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-19(2,3)15-10-8-14(9-11-15)16-6-4-5-7-17(16)20(12-13-20)18(21)22/h4-7,14-15H,8-13H2,1-3H3,(H,21,22).
What are the key properties of 1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid?
1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 300.44 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylcyclohexyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117484282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).