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

C13H20O2 — CID 6430464

IUPAC3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(/C=C/C(C)O)C(C)(C)CCC1=O
InChIInChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,14H,7-8H2,1-4H3/b6-5+
InChIKeyLWWWERIIOIAWQK-AATRIKPKSA-N
MW208.30 g/mol
LogP2.63
Rot. Bonds2

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

3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 6430464) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID6430464
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(/C=C/C(C)O)C(C)(C)CCC1=O
InChIInChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,14H,7-8H2,1-4H3/b6-5+
InChIKeyLWWWERIIOIAWQK-AATRIKPKSA-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

4-Oxoretinoic acid
CID 6437063
Vomifoliol, (+)-
CID 5280462
15-Hydroxyretin-4-one
CID 5289090
(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
4'-Hydroxyechinenone
CID 11757672
4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one
CID 5280654
3-Oxo-alpha-ionol
CID 5370052
4-Oxoisotretinoin
CID 6437087
9-cis-4-Oxoretinoic acid
CID 9972939
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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 6430464) is 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(/C=C/C(C)O)C(C)(C)CCC1=O.
What is the InChIKey of 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is LWWWERIIOIAWQK-AATRIKPKSA-N. The full InChI is InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,14H,7-8H2,1-4H3/b6-5+.
What are the key properties of 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one?
3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-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]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 6430464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).