(2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3Z,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal

C30H50O4 — CID 5318473

About (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3Z,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal

(2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3Z,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal (PubChem CID 5318473) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3Z,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal.

Molecular Properties

• Compound Name: (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3Z,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal
• PubChem CID: 5318473
• Molecular Formula: C30H50O4
• Molecular Weight: 474.73 g/mol
• Exact Mass: 474.37
• IUPAC Name: (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3Z,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal
• SMILES: CC(C)=CCC/C(C)=C/CC(O)/C(C)=C\CC[C@@]1(C)[C@H](CCCO)/C(=C(\C)C=O)CC[C@]1(C)O
• InChI: InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3/b23-15+,24-13-,26-25+/t27-,28?,29+,30+/m1/s1
• InChIKey: KVTCHSWVSFQOTP-BZTZLNCBSA-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 (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3Z,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal?

The IUPAC name of (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3Z,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal (CID 5318473) is (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3Z,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal.

What is the SMILES notation for (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3Z,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal?

The canonical SMILES for (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3Z,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal is CC(C)=CCC/C(C)=C/CC(O)/C(C)=C\CC[C@@]1(C)[C@H](CCCO)/C(=C(\C)C=O)CC[C@]1(C)O.

What is the InChIKey of (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3Z,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal?

The InChIKey is KVTCHSWVSFQOTP-BZTZLNCBSA-N. The full InChI is InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3/b23-15+,24-13-,26-25+/t27-,28?,29+,30+/m1/s1.

What are the key properties of (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3Z,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal?

(2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3Z,7E)-5-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 (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3Z,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal is sourced from PubChem (CID 5318473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).