methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate

C14H17ClO2 — CID 14794634

IUPACmethyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H17ClO2/c1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11/h6-10,12H,2-5H2,1H3
InChIKeyROHLQNZWNPRZDC-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.79
Rot. Bonds2

About methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate

methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate (PubChem CID 14794634) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate
PubChem CID14794634
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Namemethyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H17ClO2/c1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11/h6-10,12H,2-5H2,1H3
InChIKeyROHLQNZWNPRZDC-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-
CID 16197
Bis(4-chlorophenyl)acetic acid
CID 6730
beta-(p-Chlorophenyl)propionic acid
CID 123137
4-(4-Chlorophenyl)cyclohexane-1-carboxylic acid
CID 2735792
Chlorfenprop-methyl
CID 26693
3-(4-Chlorophenyl) glutarate
CID 607276
Ethyl (4-chlorophenyl)acetate
CID 84177
1-(4-Chlorophenyl)cyclohexanecarboxylic acid
CID 100873
4-(4-Chlorophenyl)butanoic acid
CID 259740
DL-2-(4-chlorophenyl)propanoic acid
CID 102525
Methyl 4-chlorophenylacetate
CID 104196
(2R,3S)-methyl 3-(3,4-dichlorophenyl)bicyclo[3.2.1]octane-2-carboxylate
CID 9836429

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate (CID 14794634) is methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate is COC(=O)C1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate?
The InChIKey is ROHLQNZWNPRZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11/h6-10,12H,2-5H2,1H3.
What are the key properties of methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate?
methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate has a molecular weight of 252.74 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 14794634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).