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

C24H36O5 — CID 173290118

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

butanedioic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol (PubChem CID 173290118) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is butanedioic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol.

Molecular Properties

• Compound Name: butanedioic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
• PubChem CID: 173290118
• Molecular Formula: C24H36O5
• Molecular Weight: 404.55 g/mol
• Exact Mass: 404.26
• IUPAC Name: butanedioic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
• SMILES: CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO.O=C(O)CCC(=O)O
• InChI: InChI=1S/C20H30O.C4H6O4/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;5-3(6)1-2-4(7)8/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3;1-2H2,(H,5,6)(H,7,8)
• InChIKey: SEESZSRUGCTUBF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.55
LogP ≤ 5	5.45
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 butanedioic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol?

The IUPAC name of butanedioic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol (CID 173290118) is butanedioic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol.

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

The canonical SMILES for butanedioic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO.O=C(O)CCC(=O)O.

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

The InChIKey is SEESZSRUGCTUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O.C4H6O4/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;5-3(6)1-2-4(7)8/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3;1-2H2,(H,5,6)(H,7,8).

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

butanedioic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol has a molecular weight of 404.55 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol is sourced from PubChem (CID 173290118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).