methyl 3-cyclohexylbenzoate

C14H18O2 — CID 67160762

IUPACmethyl 3-cyclohexylbenzoate
SMILESCOC(=O)c1cccc(C2CCCCC2)c1
InChIInChI=1S/C14H18O2/c1-16-14(15)13-9-5-8-12(10-13)11-6-3-2-4-7-11/h5,8-11H,2-4,6-7H2,1H3
InChIKeyZMWNTHMLRZLMJD-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.52
Rot. Bonds2

About methyl 3-cyclohexylbenzoate

methyl 3-cyclohexylbenzoate (PubChem CID 67160762) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is methyl 3-cyclohexylbenzoate.

Molecular Properties

Compound Namemethyl 3-cyclohexylbenzoate
PubChem CID67160762
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namemethyl 3-cyclohexylbenzoate
SMILESCOC(=O)c1cccc(C2CCCCC2)c1
InChIInChI=1S/C14H18O2/c1-16-14(15)13-9-5-8-12(10-13)11-6-3-2-4-7-11/h5,8-11H,2-4,6-7H2,1H3
InChIKeyZMWNTHMLRZLMJD-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexylbenzoate?
The IUPAC name of methyl 3-cyclohexylbenzoate (CID 67160762) is methyl 3-cyclohexylbenzoate.
What is the SMILES notation for methyl 3-cyclohexylbenzoate?
The canonical SMILES for methyl 3-cyclohexylbenzoate is COC(=O)c1cccc(C2CCCCC2)c1.
What is the InChIKey of methyl 3-cyclohexylbenzoate?
The InChIKey is ZMWNTHMLRZLMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-16-14(15)13-9-5-8-12(10-13)11-6-3-2-4-7-11/h5,8-11H,2-4,6-7H2,1H3.
What are the key properties of methyl 3-cyclohexylbenzoate?
methyl 3-cyclohexylbenzoate has a molecular weight of 218.30 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexylbenzoate is sourced from PubChem (CID 67160762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).