(E)-4-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one

C15H24O — CID 5376281

IUPAC(E)-4-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(=O)C(C)C
InChIInChI=1S/C15H24O/c1-11(2)14(16)9-8-13-12(3)7-6-10-15(13,4)5/h7-9,11,13H,6,10H2,1-5H3/b9-8+
InChIKeyBFKQQVWLWQKHFZ-CMDGGOBGSA-N
MW220.36 g/mol
LogP4.15
Rot. Bonds3

About (E)-4-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one

(E)-4-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one (PubChem CID 5376281) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (E)-4-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-4-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
PubChem CID5376281
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(E)-4-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(=O)C(C)C
InChIInChI=1S/C15H24O/c1-11(2)14(16)9-8-13-12(3)7-6-10-15(13,4)5/h7-9,11,13H,6,10H2,1-5H3/b9-8+
InChIKeyBFKQQVWLWQKHFZ-CMDGGOBGSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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 (E)-4-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
The IUPAC name of (E)-4-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one (CID 5376281) is (E)-4-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one.
What is the SMILES notation for (E)-4-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
The canonical SMILES for (E)-4-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one is CC1=CCCC(C)(C)C1/C=C/C(=O)C(C)C.
What is the InChIKey of (E)-4-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
The InChIKey is BFKQQVWLWQKHFZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H24O/c1-11(2)14(16)9-8-13-12(3)7-6-10-15(13,4)5/h7-9,11,13H,6,10H2,1-5H3/b9-8+.
What are the key properties of (E)-4-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
(E)-4-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one has a molecular weight of 220.36 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one is sourced from PubChem (CID 5376281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).