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

C31H41NO4 — CID 87659511

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

[3-amino-5-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-2-methoxyphenyl] butanoate (PubChem CID 87659511) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is [3-amino-5-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-2-methoxyphenyl] butanoate.

Molecular Properties

• Compound Name: [3-amino-5-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-2-methoxyphenyl] butanoate
• PubChem CID: 87659511
• Molecular Formula: C31H41NO4
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.30
• IUPAC Name: [3-amino-5-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-2-methoxyphenyl] butanoate
• SMILES: CCCC(=O)Oc1cc(C(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc(N)c1OC
• InChI: InChI=1S/C31H41NO4/c1-8-11-29(34)36-28-20-24(19-26(32)30(28)35-7)27(33)18-22(3)13-9-12-21(2)15-16-25-23(4)14-10-17-31(25,5)6/h9,12-13,15-16,18-20H,8,10-11,14,17,32H2,1-7H3/b13-9+,16-15+,21-12+,22-18+
• InChIKey: VAGMPYCUKPCGMB-YCAKRCDJSA-N
• XLogP: 7.70
• TPSA: 78.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 [3-amino-5-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-2-methoxyphenyl] butanoate?

The IUPAC name of [3-amino-5-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-2-methoxyphenyl] butanoate (CID 87659511) is [3-amino-5-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-2-methoxyphenyl] butanoate.

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

The canonical SMILES for [3-amino-5-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-2-methoxyphenyl] butanoate is CCCC(=O)Oc1cc(C(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)cc(N)c1OC.

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

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

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

[3-amino-5-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-2-methoxyphenyl] butanoate has a molecular weight of 491.67 g/mol, XLogP of 7.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-5-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-2-methoxyphenyl] butanoate is sourced from PubChem (CID 87659511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).