3-methyl-1-(2,4,4-trimethylcyclohexen-1-yl)but-2-en-1-one

C14H22O — CID 3022759

IUPAC3-methyl-1-(2,4,4-trimethylcyclohexen-1-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1=C(C)CC(C)(C)CC1
InChIInChI=1S/C14H22O/c1-10(2)8-13(15)12-6-7-14(4,5)9-11(12)3/h8H,6-7,9H2,1-5H3
InChIKeyRLDRENCYLPKBFK-UHFFFAOYSA-N
MW206.33 g/mol
LogP4.05
Rot. Bonds2

About 3-methyl-1-(2,4,4-trimethylcyclohexen-1-yl)but-2-en-1-one

3-methyl-1-(2,4,4-trimethylcyclohexen-1-yl)but-2-en-1-one (PubChem CID 3022759) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-methyl-1-(2,4,4-trimethylcyclohexen-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(2,4,4-trimethylcyclohexen-1-yl)but-2-en-1-one
PubChem CID3022759
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name3-methyl-1-(2,4,4-trimethylcyclohexen-1-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1=C(C)CC(C)(C)CC1
InChIInChI=1S/C14H22O/c1-10(2)8-13(15)12-6-7-14(4,5)9-11(12)3/h8H,6-7,9H2,1-5H3
InChIKeyRLDRENCYLPKBFK-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,4,4-trimethylcyclohexen-1-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(2,4,4-trimethylcyclohexen-1-yl)but-2-en-1-one (CID 3022759) is 3-methyl-1-(2,4,4-trimethylcyclohexen-1-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(2,4,4-trimethylcyclohexen-1-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(2,4,4-trimethylcyclohexen-1-yl)but-2-en-1-one is CC(C)=CC(=O)C1=C(C)CC(C)(C)CC1.
What is the InChIKey of 3-methyl-1-(2,4,4-trimethylcyclohexen-1-yl)but-2-en-1-one?
The InChIKey is RLDRENCYLPKBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-10(2)8-13(15)12-6-7-14(4,5)9-11(12)3/h8H,6-7,9H2,1-5H3.
What are the key properties of 3-methyl-1-(2,4,4-trimethylcyclohexen-1-yl)but-2-en-1-one?
3-methyl-1-(2,4,4-trimethylcyclohexen-1-yl)but-2-en-1-one has a molecular weight of 206.33 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,4,4-trimethylcyclohexen-1-yl)but-2-en-1-one is sourced from PubChem (CID 3022759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).