(1-cyclohexyl-2-methylidene-3-oxobutyl) acetate

C13H20O3 — CID 101062709

IUPAC(1-cyclohexyl-2-methylidene-3-oxobutyl) acetate
SMILESC=C(C(C)=O)C(OC(C)=O)C1CCCCC1
InChIInChI=1S/C13H20O3/c1-9(10(2)14)13(16-11(3)15)12-7-5-4-6-8-12/h12-13H,1,4-8H2,2-3H3
InChIKeyHLCPJDNEEWUAER-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.64
Rot. Bonds4

About (1-cyclohexyl-2-methylidene-3-oxobutyl) acetate

(1-cyclohexyl-2-methylidene-3-oxobutyl) acetate (PubChem CID 101062709) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1-cyclohexyl-2-methylidene-3-oxobutyl) acetate.

Molecular Properties

Compound Name(1-cyclohexyl-2-methylidene-3-oxobutyl) acetate
PubChem CID101062709
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(1-cyclohexyl-2-methylidene-3-oxobutyl) acetate
SMILESC=C(C(C)=O)C(OC(C)=O)C1CCCCC1
InChIInChI=1S/C13H20O3/c1-9(10(2)14)13(16-11(3)15)12-7-5-4-6-8-12/h12-13H,1,4-8H2,2-3H3
InChIKeyHLCPJDNEEWUAER-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1-cyclohexyl-2-methylidene-3-oxobutyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-[cyclohexyl(hydroxy)methyl]prop-2-enoate
CID 11241315
4-Cyclohexyl-6-methyl-3-methylideneoxan-2-one
CID 45483942
Ethyl 2-(cyclohexylmethyl)acrylate
CID 11745574
5-Cyclohexyl-3-methylideneoxolan-2-one
CID 11769135
Methyl 2-[cyclohexyl(hydroxy)methyl]prop-2-enoate
CID 10997974
Ethyl 2-cyclohexylprop-2-enoate
CID 11019501
Ethyl 2-cyclohexyl-2,5-dihydrofuran-3-carboxylate
CID 44240897
Methyl 2-(cyclohexylmethyl)acrylate
CID 53837850
Ethyl 2-(Cyclopentylmethyl)acrylate
CID 67436395
methyl 2-[(R)-cyclohexyl(hydroxy)methyl]prop-2-enoate
CID 101410741
Ethyl 2-[cyclohexyl(hydroxy)methyl]buta-2,3-dienoate
CID 101557424
Methyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate
CID 102177746

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-2-methylidene-3-oxobutyl) acetate?
The IUPAC name of (1-cyclohexyl-2-methylidene-3-oxobutyl) acetate (CID 101062709) is (1-cyclohexyl-2-methylidene-3-oxobutyl) acetate.
What is the SMILES notation for (1-cyclohexyl-2-methylidene-3-oxobutyl) acetate?
The canonical SMILES for (1-cyclohexyl-2-methylidene-3-oxobutyl) acetate is C=C(C(C)=O)C(OC(C)=O)C1CCCCC1.
What is the InChIKey of (1-cyclohexyl-2-methylidene-3-oxobutyl) acetate?
The InChIKey is HLCPJDNEEWUAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(10(2)14)13(16-11(3)15)12-7-5-4-6-8-12/h12-13H,1,4-8H2,2-3H3.
What are the key properties of (1-cyclohexyl-2-methylidene-3-oxobutyl) acetate?
(1-cyclohexyl-2-methylidene-3-oxobutyl) acetate has a molecular weight of 224.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-2-methylidene-3-oxobutyl) acetate is sourced from PubChem (CID 101062709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).