3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one

C13H20O2 — CID 91747800

IUPAC3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one
SMILESCC1=C(/C=C/C(C)O)C(C)(C)C(=O)CC1
InChIInChI=1S/C13H20O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h6-7,10,14H,5,8H2,1-4H3/b7-6+
InChIKeyAHHGVQMIOUJZQV-VOTSOKGWSA-N
MW208.30 g/mol
LogP2.63
Rot. Bonds2

About 3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one

3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one (PubChem CID 91747800) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one.

Molecular Properties

Compound Name3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one
PubChem CID91747800
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one
SMILESCC1=C(/C=C/C(C)O)C(C)(C)C(=O)CC1
InChIInChI=1S/C13H20O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h6-7,10,14H,5,8H2,1-4H3/b7-6+
InChIKeyAHHGVQMIOUJZQV-VOTSOKGWSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 76968694
4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,4-dien-1-one
CID 172750886
(1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol
CID 163025926
1-methylsulfonyl-3-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylamino]propan-2-ol
CID 154785740
(E)-4-(4-chlorothiophen-2-yl)but-3-en-2-ol
CID 103971436
[(3E,7E)-9-hydroxy-7-methyl-1-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-3,7-dien-2-yl] acetate
CID 10926116
5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
CID 71336953
2,2-dimethyl-3-methylidenecyclopentan-1-one
CID 130031210
4-hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 5280654
(4R)-4-hydroxy-4-[(3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 162958923
(3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid
CID 18607055
(2R)-4-(4-methylphenyl)but-3-en-2-ol
CID 131852428

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one?
The IUPAC name of 3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one (CID 91747800) is 3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one.
What is the SMILES notation for 3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one?
The canonical SMILES for 3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one is CC1=C(/C=C/C(C)O)C(C)(C)C(=O)CC1.
What is the InChIKey of 3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one?
The InChIKey is AHHGVQMIOUJZQV-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h6-7,10,14H,5,8H2,1-4H3/b7-6+.
What are the key properties of 3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one?
3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one is sourced from PubChem (CID 91747800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).