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

C25H32O2 — CID 6439660

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

2-[(2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]cyclopentane-1,3-dione (PubChem CID 6439660) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-[(2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]cyclopentane-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]cyclopentane-1,3-dione
• PubChem CID: 6439660
• Molecular Formula: C25H32O2
• Molecular Weight: 364.53 g/mol
• Exact Mass: 364.24
• IUPAC Name: 2-[(2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]cyclopentane-1,3-dione
• SMILES: CC1=C(/C=C\C(C)=C/C=C\C(C)=C/C=C2C(=O)CCC2=O)C(C)(C)CCC1
• InChI: InChI=1S/C25H32O2/c1-18(11-13-21-23(26)15-16-24(21)27)8-6-9-19(2)12-14-22-20(3)10-7-17-25(22,4)5/h6,8-9,11-14H,7,10,15-17H2,1-5H3/b8-6-,14-12-,18-11-,19-9-
• InChIKey: LVCYXBNPMHAQIJ-WXLUHSLYSA-N
• XLogP: 6.38
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.53
LogP ≤ 5	6.38
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': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]cyclopentane-1,3-dione?

The IUPAC name of 2-[(2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]cyclopentane-1,3-dione (CID 6439660) is 2-[(2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]cyclopentane-1,3-dione.

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

The canonical SMILES for 2-[(2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]cyclopentane-1,3-dione is CC1=C(/C=C\C(C)=C/C=C\C(C)=C/C=C2C(=O)CCC2=O)C(C)(C)CCC1.

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

The InChIKey is LVCYXBNPMHAQIJ-WXLUHSLYSA-N. The full InChI is InChI=1S/C25H32O2/c1-18(11-13-21-23(26)15-16-24(21)27)8-6-9-19(2)12-14-22-20(3)10-7-17-25(22,4)5/h6,8-9,11-14H,7,10,15-17H2,1-5H3/b8-6-,14-12-,18-11-,19-9-.

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

2-[(2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]cyclopentane-1,3-dione has a molecular weight of 364.53 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,4Z,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]cyclopentane-1,3-dione is sourced from PubChem (CID 6439660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).