methyl 3-cyclohexylbutanoate

C11H20O2 — CID 12700687

IUPACmethyl 3-cyclohexylbutanoate
SMILESCOC(=O)CC(C)C1CCCCC1
InChIInChI=1S/C11H20O2/c1-9(8-11(12)13-2)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3
InChIKeyLDQAOBIFCLLYOK-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.77
Rot. Bonds3

About methyl 3-cyclohexylbutanoate

methyl 3-cyclohexylbutanoate (PubChem CID 12700687) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is methyl 3-cyclohexylbutanoate.

Molecular Properties

Compound Namemethyl 3-cyclohexylbutanoate
PubChem CID12700687
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namemethyl 3-cyclohexylbutanoate
SMILESCOC(=O)CC(C)C1CCCCC1
InChIInChI=1S/C11H20O2/c1-9(8-11(12)13-2)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3
InChIKeyLDQAOBIFCLLYOK-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexylbutanoate?
The IUPAC name of methyl 3-cyclohexylbutanoate (CID 12700687) is methyl 3-cyclohexylbutanoate.
What is the SMILES notation for methyl 3-cyclohexylbutanoate?
The canonical SMILES for methyl 3-cyclohexylbutanoate is COC(=O)CC(C)C1CCCCC1.
What is the InChIKey of methyl 3-cyclohexylbutanoate?
The InChIKey is LDQAOBIFCLLYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-9(8-11(12)13-2)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 3-cyclohexylbutanoate?
methyl 3-cyclohexylbutanoate has a molecular weight of 184.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexylbutanoate is sourced from PubChem (CID 12700687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).