3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one

C15H24O — CID 57323826

IUPAC3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
SMILESCC(=O)C(C)=CC1C(C)=CCC(C)C1(C)C
InChIInChI=1S/C15H24O/c1-10-7-8-12(3)15(5,6)14(10)9-11(2)13(4)16/h7,9,12,14H,8H2,1-6H3
InChIKeyFWPGCVFFYKLEGC-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.15
Rot. Bonds2

About 3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one

3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one (PubChem CID 57323826) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
PubChem CID57323826
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
SMILESCC(=O)C(C)=CC1C(C)=CCC(C)C1(C)C
InChIInChI=1S/C15H24O/c1-10-7-8-12(3)15(5,6)14(10)9-11(2)13(4)16/h7,9,12,14H,8H2,1-6H3
InChIKeyFWPGCVFFYKLEGC-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.15
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 3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one?
The IUPAC name of 3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one (CID 57323826) is 3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one.
What is the SMILES notation for 3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one?
The canonical SMILES for 3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one is CC(=O)C(C)=CC1C(C)=CCC(C)C1(C)C.
What is the InChIKey of 3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one?
The InChIKey is FWPGCVFFYKLEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O/c1-10-7-8-12(3)15(5,6)14(10)9-11(2)13(4)16/h7,9,12,14H,8H2,1-6H3.
What are the key properties of 3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one?
3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one has a molecular weight of 220.36 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one is sourced from PubChem (CID 57323826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).