[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-2-methoxyphenyl] butanoate

C31H41NO4 — CID 87659509

About [5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-2-methoxyphenyl] butanoate

[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-2-methoxyphenyl] butanoate (PubChem CID 87659509) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is [5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-2-methoxyphenyl] butanoate.

Molecular Properties

• Compound Name: [5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-2-methoxyphenyl] butanoate
• PubChem CID: 87659509
• Molecular Formula: C31H41NO4
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.30
• IUPAC Name: [5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-2-methoxyphenyl] butanoate
• SMILES: CCCC(=O)Oc1cc(NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)ccc1OC
• InChI: InChI=1S/C31H41NO4/c1-8-11-30(34)36-28-21-25(16-18-27(28)35-7)32-29(33)20-23(3)13-9-12-22(2)15-17-26-24(4)14-10-19-31(26,5)6/h9,12-13,15-18,20-21H,8,10-11,14,19H2,1-7H3,(H,32,33)/b13-9+,17-15+,22-12+,23-20+
• InChIKey: OLZKMIHXMHDQFF-ICHCOKHNSA-N
• XLogP: 7.87
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-2-methoxyphenyl] butanoate?

The IUPAC name of [5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-2-methoxyphenyl] butanoate (CID 87659509) is [5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-2-methoxyphenyl] butanoate.

What is the SMILES notation for [5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-2-methoxyphenyl] butanoate?

The canonical SMILES for [5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-2-methoxyphenyl] butanoate is CCCC(=O)Oc1cc(NC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)ccc1OC.

What is the InChIKey of [5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-2-methoxyphenyl] butanoate?

The InChIKey is OLZKMIHXMHDQFF-ICHCOKHNSA-N. The full InChI is InChI=1S/C31H41NO4/c1-8-11-30(34)36-28-21-25(16-18-27(28)35-7)32-29(33)20-23(3)13-9-12-22(2)15-17-26-24(4)14-10-19-31(26,5)6/h9,12-13,15-18,20-21H,8,10-11,14,19H2,1-7H3,(H,32,33)/b13-9+,17-15+,22-12+,23-20+.

What are the key properties of [5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-2-methoxyphenyl] butanoate?

[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-2-methoxyphenyl] butanoate has a molecular weight of 491.67 g/mol, XLogP of 7.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-2-methoxyphenyl] butanoate is sourced from PubChem (CID 87659509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).