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

C30H37NO5 — CID 10141283

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

4-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-2-oxobutanoic acid (PubChem CID 10141283) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is 4-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-2-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-2-oxobutanoic acid
• PubChem CID: 10141283
• Molecular Formula: C30H37NO5
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.27
• IUPAC Name: 4-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-2-oxobutanoic acid
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2CCC(=O)C(=O)O)C(C)(C)CCC1
• InChI: InChI=1S/C30H37NO5/c1-20(11-14-25-22(3)10-7-17-30(25,4)5)8-6-9-21(2)18-28(34)31-26-15-13-24(32)19-23(26)12-16-27(33)29(35)36/h6,8-9,11,13-15,18-19,32H,7,10,12,16-17H2,1-5H3,(H,31,34)(H,35,36)/b9-6+,14-11+,20-8+,21-18+
• InChIKey: YXWPHXQLSRASEC-WOXKBEDRSA-N
• XLogP: 6.45
• TPSA: 103.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

The IUPAC name of 4-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-2-oxobutanoic acid (CID 10141283) is 4-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-2-oxobutanoic acid.

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

The canonical SMILES for 4-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-2-oxobutanoic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2CCC(=O)C(=O)O)C(C)(C)CCC1.

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

The InChIKey is YXWPHXQLSRASEC-WOXKBEDRSA-N. The full InChI is InChI=1S/C30H37NO5/c1-20(11-14-25-22(3)10-7-17-30(25,4)5)8-6-9-21(2)18-28(34)31-26-15-13-24(32)19-23(26)12-16-27(33)29(35)36/h6,8-9,11,13-15,18-19,32H,7,10,12,16-17H2,1-5H3,(H,31,34)(H,35,36)/b9-6+,14-11+,20-8+,21-18+.

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

4-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-2-oxobutanoic acid has a molecular weight of 491.63 g/mol, XLogP of 6.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-2-oxobutanoic acid is sourced from PubChem (CID 10141283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).