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

C14H22O — CID 156791197

IUPAC2-methyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
SMILESCC=C(C)C(=O)C1C(C)C=CCC1(C)C
InChIInChI=1S/C14H22O/c1-6-10(2)13(15)12-11(3)8-7-9-14(12,4)5/h6-8,11-12H,9H2,1-5H3
InChIKeyZDFSJLVTFNFUHO-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.76
Rot. Bonds2

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

2-methyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one (PubChem CID 156791197) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-methyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
PubChem CID156791197
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name2-methyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
SMILESCC=C(C)C(=O)C1C(C)C=CCC1(C)C
InChIInChI=1S/C14H22O/c1-6-10(2)13(15)12-11(3)8-7-9-14(12,4)5/h6-8,11-12H,9H2,1-5H3
InChIKeyZDFSJLVTFNFUHO-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.76
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 2-methyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one?
The IUPAC name of 2-methyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one (CID 156791197) is 2-methyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one.
What is the SMILES notation for 2-methyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one?
The canonical SMILES for 2-methyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one is CC=C(C)C(=O)C1C(C)C=CCC1(C)C.
What is the InChIKey of 2-methyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one?
The InChIKey is ZDFSJLVTFNFUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-6-10(2)13(15)12-11(3)8-7-9-14(12,4)5/h6-8,11-12H,9H2,1-5H3.
What are the key properties of 2-methyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one?
2-methyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one is sourced from PubChem (CID 156791197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).