(2-oxo-1-prop-2-enylcyclohexyl) but-3-enoate

C13H18O3 — CID 24976917

IUPAC(2-oxo-1-prop-2-enylcyclohexyl) but-3-enoate
SMILESC=CCC(=O)OC1(CC=C)CCCCC1=O
InChIInChI=1S/C13H18O3/c1-3-7-12(15)16-13(9-4-2)10-6-5-8-11(13)14/h3-4H,1-2,5-10H2
InChIKeyBCMNFYXOVBEBEZ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.56
Rot. Bonds5

About (2-oxo-1-prop-2-enylcyclohexyl) but-3-enoate

(2-oxo-1-prop-2-enylcyclohexyl) but-3-enoate (PubChem CID 24976917) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2-oxo-1-prop-2-enylcyclohexyl) but-3-enoate.

Molecular Properties

Compound Name(2-oxo-1-prop-2-enylcyclohexyl) but-3-enoate
PubChem CID24976917
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2-oxo-1-prop-2-enylcyclohexyl) but-3-enoate
SMILESC=CCC(=O)OC1(CC=C)CCCCC1=O
InChIInChI=1S/C13H18O3/c1-3-7-12(15)16-13(9-4-2)10-6-5-8-11(13)14/h3-4H,1-2,5-10H2
InChIKeyBCMNFYXOVBEBEZ-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-acetyl-3,4-dimethylidenecyclohexyl] acetate
CID 135082395
[1-[(E)-but-2-enoyl]cyclohexyl] acetate
CID 121009874
(1-Prop-2-enylcyclohexyl) butanoate
CID 22035508
(4-Ethenyl-1-methyl-2-oxocyclohexyl) acetate
CID 132084976
(1-Prop-2-enylcyclohexyl) pentanoate
CID 155229602
[(1S)-1-acetyl-4-ethylcyclohex-3-en-1-yl] acetate
CID 155574097
(1-Prop-2-enylcyclohexyl) decanoate
CID 156696617
(2-Oxo-1-prop-2-enylcyclohexyl) acetate
CID 10330305
(2-Oxo-1-prop-2-enylcycloheptyl) acetate
CID 10560392
2-Methoxy-2-prop-2-enylcyclohexan-1-one
CID 11378728
(1-Ethenyl-2-oxocyclohexyl) acetate
CID 21765343
1-(1-Methoxycyclohexyl)but-3-en-1-one
CID 116747961

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-prop-2-enylcyclohexyl) but-3-enoate?
The IUPAC name of (2-oxo-1-prop-2-enylcyclohexyl) but-3-enoate (CID 24976917) is (2-oxo-1-prop-2-enylcyclohexyl) but-3-enoate.
What is the SMILES notation for (2-oxo-1-prop-2-enylcyclohexyl) but-3-enoate?
The canonical SMILES for (2-oxo-1-prop-2-enylcyclohexyl) but-3-enoate is C=CCC(=O)OC1(CC=C)CCCCC1=O.
What is the InChIKey of (2-oxo-1-prop-2-enylcyclohexyl) but-3-enoate?
The InChIKey is BCMNFYXOVBEBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-7-12(15)16-13(9-4-2)10-6-5-8-11(13)14/h3-4H,1-2,5-10H2.
What are the key properties of (2-oxo-1-prop-2-enylcyclohexyl) but-3-enoate?
(2-oxo-1-prop-2-enylcyclohexyl) but-3-enoate has a molecular weight of 222.28 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-prop-2-enylcyclohexyl) but-3-enoate is sourced from PubChem (CID 24976917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).