3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane

C40H64O — CID 131752073

About 3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane

3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane (PubChem CID 131752073) has the molecular formula C40H64O and a molecular weight of 560.95 g/mol. Its IUPAC name is 3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane.

Molecular Properties

• Compound Name: 3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane
• PubChem CID: 131752073
• Molecular Formula: C40H64O
• Molecular Weight: 560.95 g/mol
• Exact Mass: 560.50
• IUPAC Name: 3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane
• SMILES: CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(/C)CCC1OC1(C)C
• InChI: InChI=1S/C40H64O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,18-20,24-26,29,39H,13-17,21-23,27-28,30-31H2,1-10H3/b12-11+,33-19+,34-20+,35-24-,36-25-,37-26+,38-29-
• InChIKey: BCPVRLMAESAYCE-AFWJVYGRSA-N
• XLogP: 13.05
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.95
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane?

The IUPAC name of 3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane (CID 131752073) is 3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane.

What is the SMILES notation for 3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane?

The canonical SMILES for 3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane is CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(/C)CCC1OC1(C)C.

What is the InChIKey of 3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane?

The InChIKey is BCPVRLMAESAYCE-AFWJVYGRSA-N. The full InChI is InChI=1S/C40H64O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,18-20,24-26,29,39H,13-17,21-23,27-28,30-31H2,1-10H3/b12-11+,33-19+,34-20+,35-24-,36-25-,37-26+,38-29-.

What are the key properties of 3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane?

3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane has a molecular weight of 560.95 g/mol, XLogP of 13.05, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane is sourced from PubChem (CID 131752073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).