(3Z)-3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]oxolan-2-one

C24H32O2 — CID 5384599

About (3Z)-3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]oxolan-2-one

(3Z)-3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]oxolan-2-one (PubChem CID 5384599) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is (3Z)-3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]oxolan-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]oxolan-2-one
• PubChem CID: 5384599
• Molecular Formula: C24H32O2
• Molecular Weight: 352.52 g/mol
• Exact Mass: 352.24
• IUPAC Name: (3Z)-3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]oxolan-2-one
• SMILES: CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=C/C=C1/CCOC1=O
• InChI: InChI=1S/C24H32O2/c1-18(11-13-21-15-17-26-23(21)25)8-6-9-19(2)12-14-22-20(3)10-7-16-24(22,4)5/h6,8-9,11-14H,7,10,15-17H2,1-5H3/b8-6?,14-12?,18-11?,19-9?,21-13-
• InChIKey: PBXSMKUJTAPQBP-UUNVJTRLSA-N
• XLogP: 6.39
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.52
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 (3Z)-3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]oxolan-2-one?

The IUPAC name of (3Z)-3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]oxolan-2-one (CID 5384599) is (3Z)-3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]oxolan-2-one.

What is the SMILES notation for (3Z)-3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]oxolan-2-one?

The canonical SMILES for (3Z)-3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]oxolan-2-one is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=C/C=C1/CCOC1=O.

What is the InChIKey of (3Z)-3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]oxolan-2-one?

The InChIKey is PBXSMKUJTAPQBP-UUNVJTRLSA-N. The full InChI is InChI=1S/C24H32O2/c1-18(11-13-21-15-17-26-23(21)25)8-6-9-19(2)12-14-22-20(3)10-7-16-24(22,4)5/h6,8-9,11-14H,7,10,15-17H2,1-5H3/b8-6?,14-12?,18-11?,19-9?,21-13-.

What are the key properties of (3Z)-3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]oxolan-2-one?

(3Z)-3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]oxolan-2-one has a molecular weight of 352.52 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]oxolan-2-one is sourced from PubChem (CID 5384599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).