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

C13H20O — CID 71327435

IUPAC1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
SMILESCC=CC(=O)C1CC(C)=CC(C)C1C
InChIInChI=1S/C13H20O/c1-5-6-13(14)12-8-9(2)7-10(3)11(12)4/h5-7,10-12H,8H2,1-4H3
InChIKeyPECPCVSZPWRIOT-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.37
Rot. Bonds2

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

1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one (PubChem CID 71327435) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
PubChem CID71327435
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
SMILESCC=CC(=O)C1CC(C)=CC(C)C1C
InChIInChI=1S/C13H20O/c1-5-6-13(14)12-8-9(2)7-10(3)11(12)4/h5-7,10-12H,8H2,1-4H3
InChIKeyPECPCVSZPWRIOT-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one?
The IUPAC name of 1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one (CID 71327435) is 1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one.
What is the SMILES notation for 1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one?
The canonical SMILES for 1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one is CC=CC(=O)C1CC(C)=CC(C)C1C.
What is the InChIKey of 1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one?
The InChIKey is PECPCVSZPWRIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-5-6-13(14)12-8-9(2)7-10(3)11(12)4/h5-7,10-12H,8H2,1-4H3.
What are the key properties of 1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one?
1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one has a molecular weight of 192.30 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one is sourced from PubChem (CID 71327435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).