(2E,4E,6E,8E)-9-[6,6-dimethyl-2-(naphthalen-2-ylmethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid

C30H34O2 — CID 44579058

About (2E,4E,6E,8E)-9-[6,6-dimethyl-2-(naphthalen-2-ylmethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid

(2E,4E,6E,8E)-9-[6,6-dimethyl-2-(naphthalen-2-ylmethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid (PubChem CID 44579058) has the molecular formula C30H34O2 and a molecular weight of 426.60 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-[6,6-dimethyl-2-(naphthalen-2-ylmethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid.

Molecular Properties

• Compound Name: (2E,4E,6E,8E)-9-[6,6-dimethyl-2-(naphthalen-2-ylmethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
• PubChem CID: 44579058
• Molecular Formula: C30H34O2
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.26
• IUPAC Name: (2E,4E,6E,8E)-9-[6,6-dimethyl-2-(naphthalen-2-ylmethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
• SMILES: CC(/C=C/C1=C(Cc2ccc3ccccc3c2)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)O
• InChI: InChI=1S/C30H34O2/c1-22(9-7-10-23(2)19-29(31)32)14-17-28-27(13-8-18-30(28,3)4)21-24-15-16-25-11-5-6-12-26(25)20-24/h5-7,9-12,14-17,19-20H,8,13,18,21H2,1-4H3,(H,31,32)/b10-7+,17-14+,22-9+,23-19+
• InChIKey: CEFFCNQTELXXKZ-SGILRLPHSA-N
• XLogP: 7.98
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.60
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
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 (2E,4E,6E,8E)-9-[6,6-dimethyl-2-(naphthalen-2-ylmethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?

The IUPAC name of (2E,4E,6E,8E)-9-[6,6-dimethyl-2-(naphthalen-2-ylmethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid (CID 44579058) is (2E,4E,6E,8E)-9-[6,6-dimethyl-2-(naphthalen-2-ylmethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid.

What is the SMILES notation for (2E,4E,6E,8E)-9-[6,6-dimethyl-2-(naphthalen-2-ylmethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?

The canonical SMILES for (2E,4E,6E,8E)-9-[6,6-dimethyl-2-(naphthalen-2-ylmethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid is CC(/C=C/C1=C(Cc2ccc3ccccc3c2)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)O.

What is the InChIKey of (2E,4E,6E,8E)-9-[6,6-dimethyl-2-(naphthalen-2-ylmethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?

The InChIKey is CEFFCNQTELXXKZ-SGILRLPHSA-N. The full InChI is InChI=1S/C30H34O2/c1-22(9-7-10-23(2)19-29(31)32)14-17-28-27(13-8-18-30(28,3)4)21-24-15-16-25-11-5-6-12-26(25)20-24/h5-7,9-12,14-17,19-20H,8,13,18,21H2,1-4H3,(H,31,32)/b10-7+,17-14+,22-9+,23-19+.

What are the key properties of (2E,4E,6E,8E)-9-[6,6-dimethyl-2-(naphthalen-2-ylmethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?

(2E,4E,6E,8E)-9-[6,6-dimethyl-2-(naphthalen-2-ylmethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid has a molecular weight of 426.60 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E)-9-[6,6-dimethyl-2-(naphthalen-2-ylmethyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 44579058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).