(4-chloro-3-methylphenyl) cyclohexanecarboxylate

C14H17ClO2 — CID 733847

IUPAC(4-chloro-3-methylphenyl) cyclohexanecarboxylate
SMILESCc1cc(OC(=O)C2CCCCC2)ccc1Cl
InChIInChI=1S/C14H17ClO2/c1-10-9-12(7-8-13(10)15)17-14(16)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3
InChIKeyUUVJKEDUWKUPQQ-UHFFFAOYSA-N
MW252.74 g/mol
LogP4.13
Rot. Bonds2

About (4-chloro-3-methylphenyl) cyclohexanecarboxylate

(4-chloro-3-methylphenyl) cyclohexanecarboxylate (PubChem CID 733847) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) cyclohexanecarboxylate
PubChem CID733847
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name(4-chloro-3-methylphenyl) cyclohexanecarboxylate
SMILESCc1cc(OC(=O)C2CCCCC2)ccc1Cl
InChIInChI=1S/C14H17ClO2/c1-10-9-12(7-8-13(10)15)17-14(16)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3
InChIKeyUUVJKEDUWKUPQQ-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) cyclohexanecarboxylate?
The IUPAC name of (4-chloro-3-methylphenyl) cyclohexanecarboxylate (CID 733847) is (4-chloro-3-methylphenyl) cyclohexanecarboxylate.
What is the SMILES notation for (4-chloro-3-methylphenyl) cyclohexanecarboxylate?
The canonical SMILES for (4-chloro-3-methylphenyl) cyclohexanecarboxylate is Cc1cc(OC(=O)C2CCCCC2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl) cyclohexanecarboxylate?
The InChIKey is UUVJKEDUWKUPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-10-9-12(7-8-13(10)15)17-14(16)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3.
What are the key properties of (4-chloro-3-methylphenyl) cyclohexanecarboxylate?
(4-chloro-3-methylphenyl) cyclohexanecarboxylate has a molecular weight of 252.74 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) cyclohexanecarboxylate is sourced from PubChem (CID 733847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).