4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one

C13H20O2 — CID 91747913

IUPAC4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1/C=C/[C@@H](C)O
InChIInChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+/t10-,12?/m1/s1
InChIKeyMDCGEAGEQVMWPE-BQHZNYIVSA-N
MW208.30 g/mol
LogP2.48
Rot. Bonds2

About 4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one

4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 91747913) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID91747913
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1/C=C/[C@@H](C)O
InChIInChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+/t10-,12?/m1/s1
InChIKeyMDCGEAGEQVMWPE-BQHZNYIVSA-N
XLogP2.48
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 ≤ 52.48
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

Vomifoliol, (+)-
CID 5280462
4-Hydroxy-3,5,5-Trimethylcyclohex-2-Enone
CID 566734
(4S)-4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dien-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 44584347
15-Hydroxyretin-4-one
CID 5289090
(3R,6R)-hydroxy-alpha-ionone
CID 10889124
4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one
CID 5280654
3-Oxo-alpha-ionol
CID 5370052
Abscisic alcohol
CID 5282225
(6R,7E,9R)-9-Hydroxy-4,7-megastigmadien-3-one
CID 13857510
4-Hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 13629031
3-Hydroxy-alpha-ionone
CID 11344809
4-Hydroxy-4-[(1E,3Z)-5-hydroxy-3-methyl-1,3-pentadien-1-yl]-3,5,5-trimethyl-2-cyclohexen-1-one
CID 23255986

Frequently Asked Questions

What is the IUPAC name of 4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one (CID 91747913) is 4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1/C=C/[C@@H](C)O.
What is the InChIKey of 4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is MDCGEAGEQVMWPE-BQHZNYIVSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+/t10-,12?/m1/s1.
What are the key properties of 4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one?
4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 91747913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).