(E)-1-cyclohexyl-2-hydroxy-3-methylpent-3-en-1-one

C12H20O2 — CID 11820016

IUPAC(E)-1-cyclohexyl-2-hydroxy-3-methylpent-3-en-1-one
SMILESC/C=C(\C)C(O)C(=O)C1CCCCC1
InChIInChI=1S/C12H20O2/c1-3-9(2)11(13)12(14)10-7-5-4-6-8-10/h3,10-11,13H,4-8H2,1-2H3/b9-3+
InChIKeyVWPPVDGIBWXYQP-YCRREMRBSA-N
MW196.29 g/mol
LogP2.46
Rot. Bonds3

About (E)-1-cyclohexyl-2-hydroxy-3-methylpent-3-en-1-one

(E)-1-cyclohexyl-2-hydroxy-3-methylpent-3-en-1-one (PubChem CID 11820016) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (E)-1-cyclohexyl-2-hydroxy-3-methylpent-3-en-1-one.

Molecular Properties

Compound Name(E)-1-cyclohexyl-2-hydroxy-3-methylpent-3-en-1-one
PubChem CID11820016
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(E)-1-cyclohexyl-2-hydroxy-3-methylpent-3-en-1-one
SMILESC/C=C(\C)C(O)C(=O)C1CCCCC1
InChIInChI=1S/C12H20O2/c1-3-9(2)11(13)12(14)10-7-5-4-6-8-10/h3,10-11,13H,4-8H2,1-2H3/b9-3+
InChIKeyVWPPVDGIBWXYQP-YCRREMRBSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.46
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

2-Cyclohexen-1-one, 2-[(S)-cyclohexylhydroxymethyl]-
CID 12120385
(6R)-6-[(3R)-3-hydroxy-6-methyl-4-oxohept-1-en-2-yl]-3-methylcyclohex-2-en-1-one
CID 638988
4-Hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
CID 17747181
Tetrahydro-4-hydroxyphenylpyruvate
CID 57339312
Cheimonophyllon D
CID 10083465
(1S,6R)-2,7(14),10-Bisabolatrien-1-ol-4-one
CID 52918088
(4R,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one
CID 101234104
Cheimonophyllon C
CID 101672739
1-Hydroxybisabola-2,10-dien-4-one
CID 134715066
5-(1,5-Dimethyl-4-hexen-1-yl)-4-hydroxy-2-methyl-2-cyclohexen-1-one
CID 155887258
(4S,6R)-4-hydroxy-6-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
CID 162870578
(4S,6R)-4-hydroxy-6-[(2R)-7-hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
CID 162870579

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclohexyl-2-hydroxy-3-methylpent-3-en-1-one?
The IUPAC name of (E)-1-cyclohexyl-2-hydroxy-3-methylpent-3-en-1-one (CID 11820016) is (E)-1-cyclohexyl-2-hydroxy-3-methylpent-3-en-1-one.
What is the SMILES notation for (E)-1-cyclohexyl-2-hydroxy-3-methylpent-3-en-1-one?
The canonical SMILES for (E)-1-cyclohexyl-2-hydroxy-3-methylpent-3-en-1-one is C/C=C(\C)C(O)C(=O)C1CCCCC1.
What is the InChIKey of (E)-1-cyclohexyl-2-hydroxy-3-methylpent-3-en-1-one?
The InChIKey is VWPPVDGIBWXYQP-YCRREMRBSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-9(2)11(13)12(14)10-7-5-4-6-8-10/h3,10-11,13H,4-8H2,1-2H3/b9-3+.
What are the key properties of (E)-1-cyclohexyl-2-hydroxy-3-methylpent-3-en-1-one?
(E)-1-cyclohexyl-2-hydroxy-3-methylpent-3-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclohexyl-2-hydroxy-3-methylpent-3-en-1-one is sourced from PubChem (CID 11820016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).