4-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

C13H20O2 — CID 71440368

IUPAC4-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
SMILESCC(=O)C=CC1C(C)=CCC(O)C1(C)C
InChIInChI=1S/C13H20O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h5-7,11-12,15H,8H2,1-4H3
InChIKeyHEGYTNOVZBKKAI-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.48
Rot. Bonds2

About 4-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

4-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one (PubChem CID 71440368) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
PubChem CID71440368
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
SMILESCC(=O)C=CC1C(C)=CCC(O)C1(C)C
InChIInChI=1S/C13H20O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h5-7,11-12,15H,8H2,1-4H3
InChIKeyHEGYTNOVZBKKAI-UHFFFAOYSA-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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-beta-ionone
CID 5363700
(3R)-hydroxy-beta-ionone
CID 11127505
Reticulataxanthin
CID 131752077
(3R,6R)-hydroxy-alpha-ionone
CID 10889124
Crocusatin C
CID 11105753
3-Hydroxysintaxanthin
CID 131751826
(3R,6R,7E,9E,11E)-3-Hydroxy-13-Apo-Alpha-Caroten-13-One
CID 11403096
3-Hydroxy-alpha-ionone
CID 11344809
Apo-13-zeaxanthinone
CID 44482347
3-Buten-2-one, 4-(5-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-
CID 5363928
(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
CID 11123182
3-Buten-2-one, 4-(4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)-
CID 538953

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The IUPAC name of 4-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one (CID 71440368) is 4-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one.
What is the SMILES notation for 4-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The canonical SMILES for 4-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one is CC(=O)C=CC1C(C)=CCC(O)C1(C)C.
What is the InChIKey of 4-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The InChIKey is HEGYTNOVZBKKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-5-8-12(15)13(3,4)11(9)7-6-10(2)14/h5-7,11-12,15H,8H2,1-4H3.
What are the key properties of 4-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
4-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-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-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one is sourced from PubChem (CID 71440368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).