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

C30H39NO4 — CID 173212510

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

2-[2-[[(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]butanoic acid (PubChem CID 173212510) has the molecular formula C30H39NO4 and a molecular weight of 477.65 g/mol. Its IUPAC name is 2-[2-[[(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]butanoic acid
• PubChem CID: 173212510
• Molecular Formula: C30H39NO4
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.29
• IUPAC Name: 2-[2-[[(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]butanoic acid
• SMILES: CCC(C(=O)O)c1cc(O)ccc1NC(=O)/C=C(C)/C=C/C=C(\C)C=CC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C30H39NO4/c1-7-24(29(34)35)25-19-23(32)14-16-27(25)31-28(33)18-21(3)11-8-10-20(2)13-15-26-22(4)12-9-17-30(26,5)6/h8,10-11,13-16,18-19,24,32H,7,9,12,17H2,1-6H3,(H,31,33)(H,34,35)/b11-8+,15-13?,20-10+,21-18+
• InChIKey: MMVIXISTXRKMEW-OSFUVNPASA-N
• XLogP: 7.44
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]butanoic acid (CID 173212510) is 2-[2-[[(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]butanoic acid.

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

The canonical SMILES for 2-[2-[[(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]butanoic acid is CCC(C(=O)O)c1cc(O)ccc1NC(=O)/C=C(C)/C=C/C=C(\C)C=CC1=C(C)CCCC1(C)C.

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

The InChIKey is MMVIXISTXRKMEW-OSFUVNPASA-N. The full InChI is InChI=1S/C30H39NO4/c1-7-24(29(34)35)25-19-23(32)14-16-27(25)31-28(33)18-21(3)11-8-10-20(2)13-15-26-22(4)12-9-17-30(26,5)6/h8,10-11,13-16,18-19,24,32H,7,9,12,17H2,1-6H3,(H,31,33)(H,34,35)/b11-8+,15-13?,20-10+,21-18+.

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

2-[2-[[(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]butanoic acid has a molecular weight of 477.65 g/mol, XLogP of 7.44, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]butanoic acid is sourced from PubChem (CID 173212510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).