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

C14H22O — CID 15462329

IUPAC(E)-3-methyl-4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC(=O)/C(C)=C/C1=C(C)C(C)(C)CCC1
InChIInChI=1S/C14H22O/c1-10(12(3)15)9-13-7-6-8-14(4,5)11(13)2/h9H,6-8H2,1-5H3/b10-9+
InChIKeyXMWNKZPLAKURCN-MDZDMXLPSA-N
MW206.33 g/mol
LogP4.05
Rot. Bonds2

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

(E)-3-methyl-4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one (PubChem CID 15462329) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (E)-3-methyl-4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-methyl-4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one
PubChem CID15462329
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(E)-3-methyl-4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC(=O)/C(C)=C/C1=C(C)C(C)(C)CCC1
InChIInChI=1S/C14H22O/c1-10(12(3)15)9-13-7-6-8-14(4,5)11(13)2/h9H,6-8H2,1-5H3/b10-9+
InChIKeyXMWNKZPLAKURCN-MDZDMXLPSA-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 (E)-3-methyl-4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one?
The IUPAC name of (E)-3-methyl-4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one (CID 15462329) is (E)-3-methyl-4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-3-methyl-4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-3-methyl-4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one is CC(=O)/C(C)=C/C1=C(C)C(C)(C)CCC1.
What is the InChIKey of (E)-3-methyl-4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one?
The InChIKey is XMWNKZPLAKURCN-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H22O/c1-10(12(3)15)9-13-7-6-8-14(4,5)11(13)2/h9H,6-8H2,1-5H3/b10-9+.
What are the key properties of (E)-3-methyl-4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one?
(E)-3-methyl-4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-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 (E)-3-methyl-4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one is sourced from PubChem (CID 15462329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).