(2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal

C30H50O3 — CID 10950586

About (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal

(2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal (PubChem CID 10950586) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal.

Molecular Properties

• Compound Name: (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal
• PubChem CID: 10950586
• Molecular Formula: C30H50O3
• Molecular Weight: 458.73 g/mol
• Exact Mass: 458.38
• IUPAC Name: (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal
• SMILES: CC(C)=CCC/C(C)=C/[C@H](O)C/C(C)=C/CC[C@]1(C)[C@H](C)CC/C(=C(\C)C=O)[C@H]1CCCO
• InChI: InChI=1S/C30H50O3/c1-22(2)11-8-12-23(3)19-27(33)20-24(4)13-9-17-30(7)26(6)15-16-28(25(5)21-32)29(30)14-10-18-31/h11,13,19,21,26-27,29,31,33H,8-10,12,14-18,20H2,1-7H3/b23-19+,24-13+,28-25-/t26-,27+,29-,30-/m1/s1
• InChIKey: KGNYOYQNEUDLHE-ZJZAYCHTSA-N
• XLogP: 7.50
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.73
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(2S,3R,4R)-2-(3-hydroxypropyl)-3-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal?

The IUPAC name of (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal (CID 10950586) is (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal.

What is the SMILES notation for (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal?

The canonical SMILES for (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal is CC(C)=CCC/C(C)=C/[C@H](O)C/C(C)=C/CC[C@]1(C)[C@H](C)CC/C(=C(\C)C=O)[C@H]1CCCO.

What is the InChIKey of (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal?

The InChIKey is KGNYOYQNEUDLHE-ZJZAYCHTSA-N. The full InChI is InChI=1S/C30H50O3/c1-22(2)11-8-12-23(3)19-27(33)20-24(4)13-9-17-30(7)26(6)15-16-28(25(5)21-32)29(30)14-10-18-31/h11,13,19,21,26-27,29,31,33H,8-10,12,14-18,20H2,1-7H3/b23-19+,24-13+,28-25-/t26-,27+,29-,30-/m1/s1.

What are the key properties of (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal?

(2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal has a molecular weight of 458.73 g/mol, XLogP of 7.50, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2S,3R,4R)-2-(3-hydroxypropyl)-3-[(3E,6R,7E)-6-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal is sourced from PubChem (CID 10950586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).