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

C13H20O — CID 520506

IUPAC1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-1-one
SMILESC=CCC(=O)C1C(C)=CCCC1(C)C
InChIInChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,8,12H,1,6-7,9H2,2-4H3
InChIKeyGCGZDUFEEQNVPR-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.51
Rot. Bonds3

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

1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-1-one (PubChem CID 520506) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-1-one
PubChem CID520506
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-1-one
SMILESC=CCC(=O)C1C(C)=CCCC1(C)C
InChIInChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,8,12H,1,6-7,9H2,2-4H3
InChIKeyGCGZDUFEEQNVPR-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Isophorone
CID 6544
beta-DAMASCONE
CID 5374527
Allyl-alpha-ionone
CID 5365976
(+-)-Piperitone
CID 6987
Methylionone
CID 5371084
Piperitone, L-
CID 107561
Delta-Damascone
CID 5365916
Tetrahydro-pseudo-ionone
CID 102604
(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
CID 5366077
3-Methyl-5-propylcyclohex-2-en-1-one
CID 3782139
5-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-4-penten-3-one
CID 61071
(4Z)-4-((E)-but-2-enylidene)-3,5,5-trimethylcyclohex-2-en-1-one
CID 6437599

Frequently Asked Questions

What is the IUPAC name of 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-1-one?
The IUPAC name of 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-1-one (CID 520506) is 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-1-one.
What is the SMILES notation for 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-1-one?
The canonical SMILES for 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-1-one is C=CCC(=O)C1C(C)=CCCC1(C)C.
What is the InChIKey of 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-1-one?
The InChIKey is GCGZDUFEEQNVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,8,12H,1,6-7,9H2,2-4H3.
What are the key properties of 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-1-one?
1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-1-one has a molecular weight of 192.30 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-1-one is sourced from PubChem (CID 520506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).