3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

C24H39NO3 — CID 25029156

About 3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol (PubChem CID 25029156) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is 3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol.

Molecular Properties

• Compound Name: 3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
• PubChem CID: 25029156
• Molecular Formula: C24H39NO3
• Molecular Weight: 389.58 g/mol
• Exact Mass: 389.29
• IUPAC Name: 3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
• SMILES: CC(CN)C(=O)O.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1
• InChI: InChI=1S/C20H30O.C4H9NO2/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;1-3(2-5)4(6)7/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3;3H,2,5H2,1H3,(H,6,7)/b9-6+,12-11+,16-8+,17-13+
• InChIKey: BAXOKBCJDRORKO-FUTAMACOSA-N
• XLogP: 5.18
• TPSA: 83.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol?

The IUPAC name of 3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol (CID 25029156) is 3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol.

What is the SMILES notation for 3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol?

The canonical SMILES for 3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol is CC(CN)C(=O)O.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1.

What is the InChIKey of 3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol?

The InChIKey is BAXOKBCJDRORKO-FUTAMACOSA-N. The full InChI is InChI=1S/C20H30O.C4H9NO2/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;1-3(2-5)4(6)7/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3;3H,2,5H2,1H3,(H,6,7)/b9-6+,12-11+,16-8+,17-13+;.

What are the key properties of 3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol?

3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol has a molecular weight of 389.58 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-methylpropanoic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol is sourced from PubChem (CID 25029156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).