(2Z)-2-[4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal

C30H50O4 — CID 5458843

About (2Z)-2-[4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal

(2Z)-2-[4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal (PubChem CID 5458843) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (2Z)-2-[4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal.

Molecular Properties

• Compound Name: (2Z)-2-[4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal
• PubChem CID: 5458843
• Molecular Formula: C30H50O4
• Molecular Weight: 474.73 g/mol
• Exact Mass: 474.37
• IUPAC Name: (2Z)-2-[4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal
• SMILES: CC(C)=CC(O)C/C(C)=C/CC/C(C)=C/CCC1(C)C(CCCO)/C(=C(/C)C=O)CCC1(C)O
• InChI: InChI=1S/C30H50O4/c1-22(2)19-26(33)20-24(4)12-8-11-23(3)13-9-16-29(6)28(14-10-18-31)27(25(5)21-32)15-17-30(29,7)34/h12-13,19,21,26,28,31,33-34H,8-11,14-18,20H2,1-7H3/b23-13+,24-12+,27-25-
• InChIKey: CMKAMRUVQONAPO-FALQBROGSA-N
• XLogP: 6.61
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.73
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal?

The IUPAC name of (2Z)-2-[4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal (CID 5458843) is (2Z)-2-[4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal.

What is the SMILES notation for (2Z)-2-[4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal?

The canonical SMILES for (2Z)-2-[4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal is CC(C)=CC(O)C/C(C)=C/CC/C(C)=C/CCC1(C)C(CCCO)/C(=C(/C)C=O)CCC1(C)O.

What is the InChIKey of (2Z)-2-[4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal?

The InChIKey is CMKAMRUVQONAPO-FALQBROGSA-N. The full InChI is InChI=1S/C30H50O4/c1-22(2)19-26(33)20-24(4)12-8-11-23(3)13-9-16-29(6)28(14-10-18-31)27(25(5)21-32)15-17-30(29,7)34/h12-13,19,21,26,28,31,33-34H,8-11,14-18,20H2,1-7H3/b23-13+,24-12+,27-25-.

What are the key properties of (2Z)-2-[4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal?

(2Z)-2-[4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal has a molecular weight of 474.73 g/mol, XLogP of 6.61, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal is sourced from PubChem (CID 5458843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).