(3E,5Z,7E)-1,1,1-trideuterio-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one

C18H26O — CID 10801408

About (3E,5Z,7E)-1,1,1-trideuterio-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one

(3E,5Z,7E)-1,1,1-trideuterio-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one (PubChem CID 10801408) has the molecular formula C18H26O and a molecular weight of 261.42 g/mol. Its IUPAC name is (3E,5Z,7E)-1,1,1-trideuterio-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one.

Molecular Properties

• Compound Name: (3E,5Z,7E)-1,1,1-trideuterio-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one
• PubChem CID: 10801408
• Molecular Formula: C18H26O
• Molecular Weight: 261.42 g/mol
• Exact Mass: 261.22
• IUPAC Name: (3E,5Z,7E)-1,1,1-trideuterio-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one
• SMILES: [2H]C([2H])([2H])C(=O)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8-/i3D3
• InChIKey: UBTNVRPIHJRBCI-KKXUSMCSSA-N
• XLogP: 5.16
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	261.42
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5Z,7E)-1,1,1-trideuterio-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one?

The IUPAC name of (3E,5Z,7E)-1,1,1-trideuterio-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one (CID 10801408) is (3E,5Z,7E)-1,1,1-trideuterio-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one.

What is the SMILES notation for (3E,5Z,7E)-1,1,1-trideuterio-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one?

The canonical SMILES for (3E,5Z,7E)-1,1,1-trideuterio-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one is [2H]C([2H])([2H])C(=O)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C.

What is the InChIKey of (3E,5Z,7E)-1,1,1-trideuterio-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one?

The InChIKey is UBTNVRPIHJRBCI-KKXUSMCSSA-N. The full InChI is InChI=1S/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8-/i3D3.

What are the key properties of (3E,5Z,7E)-1,1,1-trideuterio-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one?

(3E,5Z,7E)-1,1,1-trideuterio-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one has a molecular weight of 261.42 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z,7E)-1,1,1-trideuterio-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-one is sourced from PubChem (CID 10801408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).