4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-one

C13H22O2 — CID 528970

IUPAC4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-one
SMILESCC(=O)CCC1=C(C)C(O)CCC1(C)C
InChIInChI=1S/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h12,15H,5-8H2,1-4H3
InChIKeyDOLFMVAJDYALTI-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.85
Rot. Bonds3

About 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-one

4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-one (PubChem CID 528970) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-one
PubChem CID528970
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-one
SMILESCC(=O)CCC1=C(C)C(O)CCC1(C)C
InChIInChI=1S/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h12,15H,5-8H2,1-4H3
InChIKeyDOLFMVAJDYALTI-UHFFFAOYSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.85
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

9-Epiblumenol B
CID 14135401
Npc111520
CID 14135402
2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl-
CID 520295
2,4,4-Trimethyl-3-(15-hydroxypentadecyl)-2-cyclohexen-1-one
CID 9799188
Cesputularin E
CID 10062665
(4S)-4-Hydroxy-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-EN-1-one
CID 25755223
Robinlin
CID 10397832
2,4,4-Trimethyl-3-hydroxymethylcyclohex-2-en-1-one
CID 14676448
(2E)-1-(3-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
CID 5366075
Crocusatin L
CID 10419872
(4E,6R,11S)-6-hydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadeca-1(14),4-dien-2-one
CID 637449
Crocusatin B
CID 9989926

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-one?
The IUPAC name of 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-one (CID 528970) is 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-one.
What is the SMILES notation for 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-one?
The canonical SMILES for 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-one is CC(=O)CCC1=C(C)C(O)CCC1(C)C.
What is the InChIKey of 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-one?
The InChIKey is DOLFMVAJDYALTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h12,15H,5-8H2,1-4H3.
What are the key properties of 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-one?
4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-one has a molecular weight of 210.32 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-one is sourced from PubChem (CID 528970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).