(5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one

C13H18O2 — CID 11820303

IUPAC(5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one
SMILESC=CC/C=C1\C(=O)C(C)=C(C)C1(C)OC
InChIInChI=1S/C13H18O2/c1-6-7-8-11-12(14)9(2)10(3)13(11,4)15-5/h6,8H,1,7H2,2-5H3/b11-8+
InChIKeyFRULNTMWVREWDI-DHZHZOJOSA-N
MW206.28 g/mol
LogP2.81
Rot. Bonds3

About (5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one

(5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one (PubChem CID 11820303) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one
PubChem CID11820303
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one
SMILESC=CC/C=C1\C(=O)C(C)=C(C)C1(C)OC
InChIInChI=1S/C13H18O2/c1-6-7-8-11-12(14)9(2)10(3)13(11,4)15-5/h6,8H,1,7H2,2-5H3/b11-8+
InChIKeyFRULNTMWVREWDI-DHZHZOJOSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one
CID 134854665
1-(1-Oxaspiro[4.5]dec-3-en-3-yl)ethanone
CID 12166420
4-Butyl-4-methoxy-2,3-dimethylcyclohexa-2,5-dien-1-one
CID 134875004
4-Butyl-4-methoxy-2-methylcyclohexa-2,5-dien-1-one
CID 134893641
4-Butyl-4-methoxy-3-methylcyclohexa-2,5-dien-1-one
CID 134893785
chloro-[(1Z)-1-(2-methoxy-2,3,4-trimethyl-5-oxocyclopent-3-en-1-ylidene)pentyl]mercury
CID 9981511
(5Z)-4-methoxy-2,3,4-trimethyl-5-oct-1-en-4-ylidenecyclopent-2-en-1-one
CID 9992899
(5Z)-4-methoxy-2,3,4-trimethyl-5-[(E)-non-2-en-5-ylidene]cyclopent-2-en-1-one
CID 10401246
(5Z)-5-dodec-1-en-4-ylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one
CID 10403621
(5Z)-5-hept-1-en-4-ylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one
CID 10444716
chloro-[(1Z)-1-(2-methoxy-2-methyl-5-oxocyclopent-3-en-1-ylidene)pentyl]mercury
CID 10477713
4-Methoxy-2,5-dipropylcyclopent-2-en-1-one
CID 85677436

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one?
The IUPAC name of (5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one (CID 11820303) is (5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one.
What is the SMILES notation for (5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one?
The canonical SMILES for (5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one is C=CC/C=C1\C(=O)C(C)=C(C)C1(C)OC.
What is the InChIKey of (5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one?
The InChIKey is FRULNTMWVREWDI-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H18O2/c1-6-7-8-11-12(14)9(2)10(3)13(11,4)15-5/h6,8H,1,7H2,2-5H3/b11-8+.
What are the key properties of (5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one?
(5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-but-3-enylidene-4-methoxy-2,3,4-trimethylcyclopent-2-en-1-one is sourced from PubChem (CID 11820303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).