3-butyl-5-ethylidene-4-methoxy-4-methylcyclopent-2-en-1-one

C13H20O2 — CID 10337851

IUPAC3-butyl-5-ethylidene-4-methoxy-4-methylcyclopent-2-en-1-one
SMILESCC=C1C(=O)C=C(CCCC)C1(C)OC
InChIInChI=1S/C13H20O2/c1-5-7-8-10-9-12(14)11(6-2)13(10,3)15-4/h6,9H,5,7-8H2,1-4H3
InChIKeyYVBQNSFYGPBNSL-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.04
Rot. Bonds4

About 3-butyl-5-ethylidene-4-methoxy-4-methylcyclopent-2-en-1-one

3-butyl-5-ethylidene-4-methoxy-4-methylcyclopent-2-en-1-one (PubChem CID 10337851) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-butyl-5-ethylidene-4-methoxy-4-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-butyl-5-ethylidene-4-methoxy-4-methylcyclopent-2-en-1-one
PubChem CID10337851
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-butyl-5-ethylidene-4-methoxy-4-methylcyclopent-2-en-1-one
SMILESCC=C1C(=O)C=C(CCCC)C1(C)OC
InChIInChI=1S/C13H20O2/c1-5-7-8-10-9-12(14)11(6-2)13(10,3)15-4/h6,9H,5,7-8H2,1-4H3
InChIKeyYVBQNSFYGPBNSL-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
CID 102441804
(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-one
CID 71453698
(E,2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
CID 102441805
14-Methoxytricyclo[10.3.1.01,14]hexadec-12-en-16-one
CID 11277022
4-Butyl-4-methoxy-2-methylcyclohex-2-en-1-one
CID 134922463
4-Butyl-4-methoxy-2,3-dimethylcyclohex-2-en-1-one
CID 134922555
4-Butyl-4-methoxy-3-methylcyclohex-2-en-1-one
CID 134987218
2-(Cyclohexen-1-yl)-4-methoxy-4-methylcyclopent-2-en-1-one
CID 139248711
4-Hept-1-ynyl-4-methoxy-2-pentylcyclopent-2-en-1-one
CID 139248714
[(Z)-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 16686221
[(1Z)-1-(3-butyl-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)ethyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 16686542
(5Z)-4-methoxy-2,3,4-trimethyl-5-oct-1-en-4-ylidenecyclopent-2-en-1-one
CID 9992899

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-ethylidene-4-methoxy-4-methylcyclopent-2-en-1-one?
The IUPAC name of 3-butyl-5-ethylidene-4-methoxy-4-methylcyclopent-2-en-1-one (CID 10337851) is 3-butyl-5-ethylidene-4-methoxy-4-methylcyclopent-2-en-1-one.
What is the SMILES notation for 3-butyl-5-ethylidene-4-methoxy-4-methylcyclopent-2-en-1-one?
The canonical SMILES for 3-butyl-5-ethylidene-4-methoxy-4-methylcyclopent-2-en-1-one is CC=C1C(=O)C=C(CCCC)C1(C)OC.
What is the InChIKey of 3-butyl-5-ethylidene-4-methoxy-4-methylcyclopent-2-en-1-one?
The InChIKey is YVBQNSFYGPBNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-7-8-10-9-12(14)11(6-2)13(10,3)15-4/h6,9H,5,7-8H2,1-4H3.
What are the key properties of 3-butyl-5-ethylidene-4-methoxy-4-methylcyclopent-2-en-1-one?
3-butyl-5-ethylidene-4-methoxy-4-methylcyclopent-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-ethylidene-4-methoxy-4-methylcyclopent-2-en-1-one is sourced from PubChem (CID 10337851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).