2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid

C16H21ClO2 — CID 81020573

IUPAC2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H21ClO2/c1-2-3-11-4-9-14(16(18)19)15(10-11)12-5-7-13(17)8-6-12/h5-8,11,14-15H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyPPMGUMQRQPIREG-UHFFFAOYSA-N
MW280.79 g/mol
LogP4.72
Rot. Bonds4

About 2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid

2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid (PubChem CID 81020573) has the molecular formula C16H21ClO2 and a molecular weight of 280.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid
PubChem CID81020573
Molecular FormulaC16H21ClO2
Molecular Weight280.79 g/mol
Exact Mass280.12
IUPAC Name2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H21ClO2/c1-2-3-11-4-9-14(16(18)19)15(10-11)12-5-7-13(17)8-6-12/h5-8,11,14-15H,2-4,9-10H2,1H3,(H,18,19)
InChIKeyPPMGUMQRQPIREG-UHFFFAOYSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.79
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-
CID 16197
Bis(4-chlorophenyl)acetic acid
CID 6730
3,3,3-Tris(4-chlorophenyl)propanoic acid
CID 75107
beta-(p-Chlorophenyl)propionic acid
CID 123137
4-(4-Chlorophenyl)cyclohexane-1-carboxylic acid
CID 2735792
3-(4-Chlorophenyl) glutarate
CID 607276
2,2-Dichloro-12-(p-chlorophenyl)-dodecanoic acid
CID 9929731
1-(4-Chlorophenyl)cyclohexanecarboxylic acid
CID 100873
4-(4-Chlorophenyl)butanoic acid
CID 259740
DL-2-(4-chlorophenyl)propanoic acid
CID 102525
2-[2-(4-chlorophenyl)-2-adamantyl]acetic Acid
CID 1475853
4-(4-Chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid
CID 3726487

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid (CID 81020573) is 2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(C(=O)O)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is PPMGUMQRQPIREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO2/c1-2-3-11-4-9-14(16(18)19)15(10-11)12-5-7-13(17)8-6-12/h5-8,11,14-15H,2-4,9-10H2,1H3,(H,18,19).
What are the key properties of 2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid?
2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 280.79 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81020573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).