2-[(1S,2R,3E,7Z,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate

C24H36O4 — CID 138404433

About 2-[(1S,2R,3E,7Z,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate

2-[(1S,2R,3E,7Z,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate (PubChem CID 138404433) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 2-[(1S,2R,3E,7Z,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate.

Molecular Properties

• Compound Name: 2-[(1S,2R,3E,7Z,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate
• PubChem CID: 138404433
• Molecular Formula: C24H36O4
• Molecular Weight: 388.55 g/mol
• Exact Mass: 388.26
• IUPAC Name: 2-[(1S,2R,3E,7Z,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate
• SMILES: C=C(COC(C)=O)[C@@H]1CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/[C@H]1OC(C)=O
• InChI: InChI=1S/C24H36O4/c1-17-9-7-11-18(2)13-14-23(20(4)16-27-21(5)25)24(28-22(6)26)15-19(3)12-8-10-17/h10-11,15,23-24H,4,7-9,12-14,16H2,1-3,5-6H3/b17-10-,18-11+,19-15+/t23-,24+/m0/s1
• InChIKey: YBPOQSGQBJVMKO-YZOWEBOKSA-N
• XLogP: 5.85
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.55
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,3E,7Z,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate?

The IUPAC name of 2-[(1S,2R,3E,7Z,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate (CID 138404433) is 2-[(1S,2R,3E,7Z,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate.

What is the SMILES notation for 2-[(1S,2R,3E,7Z,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate?

The canonical SMILES for 2-[(1S,2R,3E,7Z,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate is C=C(COC(C)=O)[C@@H]1CC/C(C)=C/CC/C(C)=C\CC/C(C)=C/[C@H]1OC(C)=O.

What is the InChIKey of 2-[(1S,2R,3E,7Z,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate?

The InChIKey is YBPOQSGQBJVMKO-YZOWEBOKSA-N. The full InChI is InChI=1S/C24H36O4/c1-17-9-7-11-18(2)13-14-23(20(4)16-27-21(5)25)24(28-22(6)26)15-19(3)12-8-10-17/h10-11,15,23-24H,4,7-9,12-14,16H2,1-3,5-6H3/b17-10-,18-11+,19-15+/t23-,24+/m0/s1.

What are the key properties of 2-[(1S,2R,3E,7Z,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate?

2-[(1S,2R,3E,7Z,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate has a molecular weight of 388.55 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R,3E,7Z,11E)-2-acetyloxy-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]prop-2-enyl acetate is sourced from PubChem (CID 138404433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).