[2-(4-nitrophenyl)acetyl]oxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C29H35NO6 — CID 59411674

About [2-(4-nitrophenyl)acetyl]oxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

[2-(4-nitrophenyl)acetyl]oxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 59411674) has the molecular formula C29H35NO6 and a molecular weight of 493.60 g/mol. Its IUPAC name is [2-(4-nitrophenyl)acetyl]oxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

• Compound Name: [2-(4-nitrophenyl)acetyl]oxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
• PubChem CID: 59411674
• Molecular Formula: C29H35NO6
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.25
• IUPAC Name: [2-(4-nitrophenyl)acetyl]oxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCOC(=O)Cc2ccc([N+](=O)[O-])cc2)C(C)(C)CCC1
• InChI: InChI=1S/C29H35NO6/c1-21(11-16-26-23(3)10-7-17-29(26,4)5)8-6-9-22(2)18-27(31)35-20-36-28(32)19-24-12-14-25(15-13-24)30(33)34/h6,8-9,11-16,18H,7,10,17,19-20H2,1-5H3/b9-6+,16-11+,21-8+,22-18+
• InChIKey: BPMRQEKDBXREHR-TZSVPEKISA-N
• XLogP: 6.71
• TPSA: 95.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)acetyl]oxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The IUPAC name of [2-(4-nitrophenyl)acetyl]oxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 59411674) is [2-(4-nitrophenyl)acetyl]oxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

What is the SMILES notation for [2-(4-nitrophenyl)acetyl]oxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The canonical SMILES for [2-(4-nitrophenyl)acetyl]oxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCOC(=O)Cc2ccc([N+](=O)[O-])cc2)C(C)(C)CCC1.

What is the InChIKey of [2-(4-nitrophenyl)acetyl]oxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The InChIKey is BPMRQEKDBXREHR-TZSVPEKISA-N. The full InChI is InChI=1S/C29H35NO6/c1-21(11-16-26-23(3)10-7-17-29(26,4)5)8-6-9-22(2)18-27(31)35-20-36-28(32)19-24-12-14-25(15-13-24)30(33)34/h6,8-9,11-16,18H,7,10,17,19-20H2,1-5H3/b9-6+,16-11+,21-8+,22-18+.

What are the key properties of [2-(4-nitrophenyl)acetyl]oxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

[2-(4-nitrophenyl)acetyl]oxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 493.60 g/mol, XLogP of 6.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-nitrophenyl)acetyl]oxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 59411674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).