(3E,5E,7E,9E,11E,13Z,15E,17E)-3,7,12,16-tetramethylnonadeca-3,5,7,9,11,13,15,17-octaen-2-one

C23H30O — CID 10496105

About (3E,5E,7E,9E,11E,13Z,15E,17E)-3,7,12,16-tetramethylnonadeca-3,5,7,9,11,13,15,17-octaen-2-one

(3E,5E,7E,9E,11E,13Z,15E,17E)-3,7,12,16-tetramethylnonadeca-3,5,7,9,11,13,15,17-octaen-2-one (PubChem CID 10496105) has the molecular formula C23H30O and a molecular weight of 322.49 g/mol. Its IUPAC name is (3E,5E,7E,9E,11E,13Z,15E,17E)-3,7,12,16-tetramethylnonadeca-3,5,7,9,11,13,15,17-octaen-2-one.

Molecular Properties

• Compound Name: (3E,5E,7E,9E,11E,13Z,15E,17E)-3,7,12,16-tetramethylnonadeca-3,5,7,9,11,13,15,17-octaen-2-one
• PubChem CID: 10496105
• Molecular Formula: C23H30O
• Molecular Weight: 322.49 g/mol
• Exact Mass: 322.23
• IUPAC Name: (3E,5E,7E,9E,11E,13Z,15E,17E)-3,7,12,16-tetramethylnonadeca-3,5,7,9,11,13,15,17-octaen-2-one
• SMILES: C/C=C/C(C)=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(C)=O
• InChI: InChI=1S/C23H30O/c1-7-12-19(2)15-10-16-20(3)13-8-9-14-21(4)17-11-18-22(5)23(6)24/h7-18H,1-6H3/b9-8+,12-7+,16-10-,17-11+,19-15+,20-13+,21-14+,22-18+
• InChIKey: WJBBBZJQKDJDPJ-OQGMQICKSA-N
• XLogP: 6.61
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	322.49
LogP ≤ 5	6.61
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,5E,7E,9E,11E,13Z,15E,17E)-3,7,12,16-tetramethylnonadeca-3,5,7,9,11,13,15,17-octaen-2-one?

The IUPAC name of (3E,5E,7E,9E,11E,13Z,15E,17E)-3,7,12,16-tetramethylnonadeca-3,5,7,9,11,13,15,17-octaen-2-one (CID 10496105) is (3E,5E,7E,9E,11E,13Z,15E,17E)-3,7,12,16-tetramethylnonadeca-3,5,7,9,11,13,15,17-octaen-2-one.

What is the SMILES notation for (3E,5E,7E,9E,11E,13Z,15E,17E)-3,7,12,16-tetramethylnonadeca-3,5,7,9,11,13,15,17-octaen-2-one?

The canonical SMILES for (3E,5E,7E,9E,11E,13Z,15E,17E)-3,7,12,16-tetramethylnonadeca-3,5,7,9,11,13,15,17-octaen-2-one is C/C=C/C(C)=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C(C)=O.

What is the InChIKey of (3E,5E,7E,9E,11E,13Z,15E,17E)-3,7,12,16-tetramethylnonadeca-3,5,7,9,11,13,15,17-octaen-2-one?

The InChIKey is WJBBBZJQKDJDPJ-OQGMQICKSA-N. The full InChI is InChI=1S/C23H30O/c1-7-12-19(2)15-10-16-20(3)13-8-9-14-21(4)17-11-18-22(5)23(6)24/h7-18H,1-6H3/b9-8+,12-7+,16-10-,17-11+,19-15+,20-13+,21-14+,22-18+.

What are the key properties of (3E,5E,7E,9E,11E,13Z,15E,17E)-3,7,12,16-tetramethylnonadeca-3,5,7,9,11,13,15,17-octaen-2-one?

(3E,5E,7E,9E,11E,13Z,15E,17E)-3,7,12,16-tetramethylnonadeca-3,5,7,9,11,13,15,17-octaen-2-one has a molecular weight of 322.49 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E,7E,9E,11E,13Z,15E,17E)-3,7,12,16-tetramethylnonadeca-3,5,7,9,11,13,15,17-octaen-2-one is sourced from PubChem (CID 10496105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).