(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid

C36H60O3 — CID 175595647

About (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid (PubChem CID 175595647) has the molecular formula C36H60O3 and a molecular weight of 540.87 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid.

Molecular Properties

• Compound Name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid
• PubChem CID: 175595647
• Molecular Formula: C36H60O3
• Molecular Weight: 540.87 g/mol
• Exact Mass: 540.45
• IUPAC Name: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1.CCCCCC/C=C\CCCCCCCC(=O)O
• InChI: InChI=1S/C20H30O.C16H30O2/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3;7-8H,2-6,9-15H2,1H3,(H,17,18)/b9-6+,12-11+,16-8+,17-13+;8-7-
• InChIKey: LVXMBOWHGVEPNV-RZIHKJKVSA-N
• XLogP: 10.84
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.87
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid?

The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid (CID 175595647) is (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid.

What is the SMILES notation for (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid?

The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1.CCCCCC/C=C\CCCCCCCC(=O)O.

What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid?

The InChIKey is LVXMBOWHGVEPNV-RZIHKJKVSA-N. The full InChI is InChI=1S/C20H30O.C16H30O2/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3;7-8H,2-6,9-15H2,1H3,(H,17,18)/b9-6+,12-11+,16-8+,17-13+;8-7-.

What are the key properties of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid?

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid has a molecular weight of 540.87 g/mol, XLogP of 10.84, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid is sourced from PubChem (CID 175595647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).