3-butyl-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one

C13H20O2 — CID 10043389

IUPAC3-butyl-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one
SMILESC=C1C(=O)C(C)=C(CCCC)C1(C)OC
InChIInChI=1S/C13H20O2/c1-6-7-8-11-9(2)12(14)10(3)13(11,4)15-5/h3,6-8H2,1-2,4-5H3
InChIKeyXBNKWUNLRKKANK-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.04
Rot. Bonds4

About 3-butyl-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one

3-butyl-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one (PubChem CID 10043389) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-butyl-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one.

Molecular Properties

Compound Name3-butyl-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one
PubChem CID10043389
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-butyl-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one
SMILESC=C1C(=O)C(C)=C(CCCC)C1(C)OC
InChIInChI=1S/C13H20O2/c1-6-7-8-11-9(2)12(14)10(3)13(11,4)15-5/h3,6-8H2,1-2,4-5H3
InChIKeyXBNKWUNLRKKANK-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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Related Compounds

(4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one
CID 155549594
(2R,3R)-2-hexyl-4,5-dimethyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 102190722
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
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-2,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)methyl]-(2,2,2-trifluoroacetyl)oxymercury
CID 16686385
chloro-[(1Z)-1-(2-methoxy-2,3,4-trimethyl-5-oxocyclopent-3-en-1-ylidene)pentyl]mercury
CID 9981511
(5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one
CID 11820303
(2S,3R)-2-hexyl-5-propyl-1-oxaspiro[2.4]hept-4-en-6-one
CID 71507136
4-Methoxy-2,5-dipropylcyclopent-2-en-1-one
CID 85677436
4-Methoxy-2-propan-2-yl-5-propylcyclopent-2-en-1-one
CID 85677462

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one?
The IUPAC name of 3-butyl-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one (CID 10043389) is 3-butyl-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one.
What is the SMILES notation for 3-butyl-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one?
The canonical SMILES for 3-butyl-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one is C=C1C(=O)C(C)=C(CCCC)C1(C)OC.
What is the InChIKey of 3-butyl-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one?
The InChIKey is XBNKWUNLRKKANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-6-7-8-11-9(2)12(14)10(3)13(11,4)15-5/h3,6-8H2,1-2,4-5H3.
What are the key properties of 3-butyl-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one?
3-butyl-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-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-4-methoxy-2,4-dimethyl-5-methylidenecyclopent-2-en-1-one is sourced from PubChem (CID 10043389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).