[2-methylidene-3-[(2-oxocyclohexyl)methyl]but-3-enyl] acetate

C14H20O3 — CID 15437846

IUPAC[2-methylidene-3-[(2-oxocyclohexyl)methyl]but-3-enyl] acetate
SMILESC=C(COC(C)=O)C(=C)CC1CCCCC1=O
InChIInChI=1S/C14H20O3/c1-10(11(2)9-17-12(3)15)8-13-6-4-5-7-14(13)16/h13H,1-2,4-9H2,3H3
InChIKeyFMSUYKDBXJACMD-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.81
Rot. Bonds5

About [2-methylidene-3-[(2-oxocyclohexyl)methyl]but-3-enyl] acetate

[2-methylidene-3-[(2-oxocyclohexyl)methyl]but-3-enyl] acetate (PubChem CID 15437846) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is [2-methylidene-3-[(2-oxocyclohexyl)methyl]but-3-enyl] acetate.

Molecular Properties

Compound Name[2-methylidene-3-[(2-oxocyclohexyl)methyl]but-3-enyl] acetate
PubChem CID15437846
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name[2-methylidene-3-[(2-oxocyclohexyl)methyl]but-3-enyl] acetate
SMILESC=C(COC(C)=O)C(=C)CC1CCCCC1=O
InChIInChI=1S/C14H20O3/c1-10(11(2)9-17-12(3)15)8-13-6-4-5-7-14(13)16/h13H,1-2,4-9H2,3H3
InChIKeyFMSUYKDBXJACMD-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 15151435
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Ethyl (2-methylidenecyclohexyl)acetate
CID 12679490
Ethyl 2-cyclohexylprop-2-enoate
CID 11019501
Ethyl 2-(4-methylenecyclohexyl)acetate
CID 11095257
Ethyl 3-methylidenecyclohexane-1-carboxylate
CID 11819423
Methyl 2-(cyclohexylmethyl)acrylate
CID 53837850
Butan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate
CID 165388499
Propyl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate
CID 165388528
2-Methylpropyl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate
CID 165388536
Propan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate
CID 165388558

Frequently Asked Questions

What is the IUPAC name of [2-methylidene-3-[(2-oxocyclohexyl)methyl]but-3-enyl] acetate?
The IUPAC name of [2-methylidene-3-[(2-oxocyclohexyl)methyl]but-3-enyl] acetate (CID 15437846) is [2-methylidene-3-[(2-oxocyclohexyl)methyl]but-3-enyl] acetate.
What is the SMILES notation for [2-methylidene-3-[(2-oxocyclohexyl)methyl]but-3-enyl] acetate?
The canonical SMILES for [2-methylidene-3-[(2-oxocyclohexyl)methyl]but-3-enyl] acetate is C=C(COC(C)=O)C(=C)CC1CCCCC1=O.
What is the InChIKey of [2-methylidene-3-[(2-oxocyclohexyl)methyl]but-3-enyl] acetate?
The InChIKey is FMSUYKDBXJACMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(11(2)9-17-12(3)15)8-13-6-4-5-7-14(13)16/h13H,1-2,4-9H2,3H3.
What are the key properties of [2-methylidene-3-[(2-oxocyclohexyl)methyl]but-3-enyl] acetate?
[2-methylidene-3-[(2-oxocyclohexyl)methyl]but-3-enyl] acetate has a molecular weight of 236.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylidene-3-[(2-oxocyclohexyl)methyl]but-3-enyl] acetate is sourced from PubChem (CID 15437846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).