2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

C12H18O2 — CID 130151825

IUPAC2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=CC1(C)C(=O)CC(C(=C)C)CC1O
InChIInChI=1S/C12H18O2/c1-5-12(4)10(13)6-9(8(2)3)7-11(12)14/h5,9-10,13H,1-2,6-7H2,3-4H3
InChIKeyHMIQUWAHUGXTHJ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.09
Rot. Bonds2

About 2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 130151825) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID130151825
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=CC1(C)C(=O)CC(C(=C)C)CC1O
InChIInChI=1S/C12H18O2/c1-5-12(4)10(13)6-9(8(2)3)7-11(12)14/h5,9-10,13H,1-2,6-7H2,3-4H3
InChIKeyHMIQUWAHUGXTHJ-UHFFFAOYSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one
CID 102385862
(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 158141437
(1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 146180396
(3Z)-3-hydroxyimino-2,2-dimethyl-5-prop-1-en-2-ylcyclohexan-1-ol
CID 134933148
(3aR,5R,7aS)-3,7a-dimethyl-5-prop-1-en-2-yl-3-prop-2-enyl-3a,4,5,6-tetrahydro-2H-1-benzofuran-7-one
CID 23659553
8,8-dimethyl-4,6-bis(prop-1-en-2-yl)bicyclo[5.1.0]octan-2-one
CID 91749847
(3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
CID 125113752
(3R,4aS,5S,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-3,4,4a,5,7,8-hexahydro-2H-naphthalene-1,6-dione
CID 24786702
(2R,3R,5R)-2,3-dimethyl-5-prop-1-en-2-yl-2-(trimethylsilyloxymethyl)cyclohexan-1-one
CID 102122535
(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 134963442
trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 102122538
(4aR,6R,8R,8aR)-8-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 24786662

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of 2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 130151825) is 2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for 2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is C=CC1(C)C(=O)CC(C(=C)C)CC1O.
What is the InChIKey of 2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is HMIQUWAHUGXTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-12(4)10(13)6-9(8(2)3)7-11(12)14/h5,9-10,13H,1-2,6-7H2,3-4H3.
What are the key properties of 2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 130151825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).