2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one

C14H18O2 — CID 138606935

IUPAC2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=CC(=O)CC1C(=O)C(C)=CCC1C(=C)C
InChIInChI=1S/C14H18O2/c1-5-11(15)8-13-12(9(2)3)7-6-10(4)14(13)16/h5-6,12-13H,1-2,7-8H2,3-4H3
InChIKeyJYYQLMMAZYYIHJ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.86
Rot. Bonds4

About 2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one

2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 138606935) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID138606935
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=CC(=O)CC1C(=O)C(C)=CCC1C(=C)C
InChIInChI=1S/C14H18O2/c1-5-11(15)8-13-12(9(2)3)7-6-10(4)14(13)16/h5-6,12-13H,1-2,7-8H2,3-4H3
InChIKeyJYYQLMMAZYYIHJ-UHFFFAOYSA-N
XLogP2.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.86
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

(5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606938
6-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 71390243
(5R,6R)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 129365391
(5R,6R)-2-methyl-6-[(1S)-2-oxo-1-prop-2-enylcyclohex-3-en-1-yl]-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 139125944
(Z)-5-[(1R,6R)-1,3-dimethyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpent-2-enal
CID 10611389
(4aR,5S)-8-methyl-5-prop-1-en-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
CID 125113933
6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 22466510
cobalt;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one;nickel
CID 87784204
1-cyclopropylbut-3-en-2-one
CID 66652503
5-but-1-en-2-yl-2-methylcyclohex-2-en-1-one
CID 142437984
methyl 2-[(1R,2R,6R)-2-methoxy-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-2-methylpropanoate
CID 11242579
(4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 14379179

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of 2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 138606935) is 2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=CC(=O)CC1C(=O)C(C)=CCC1C(=C)C.
What is the InChIKey of 2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is JYYQLMMAZYYIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-5-11(15)8-13-12(9(2)3)7-6-10(4)14(13)16/h5-6,12-13H,1-2,7-8H2,3-4H3.
What are the key properties of 2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one?
2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 138606935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).