2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15,17-pentaenyl]oxirane

C25H40O — CID 10665993

IUPAC2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15,17-pentaenyl]oxirane
SMILESC=C/C=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C25H40O/c1-7-8-9-10-14-21(2)15-11-12-16-22(3)17-13-18-23(4)19-20-24-25(5,6)26-24/h7-9,15-16,18,24H,1,10-14,17,19-20H2,2-6H3/b9-8-,21-15+,22-16+,23-18+
InChIKeyZLFZRFFZFFSSEP-MBBSHWBZSA-N
MW356.59 g/mol
LogP7.87
Rot. Bonds13

About 2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15,17-pentaenyl]oxirane

2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15,17-pentaenyl]oxirane (PubChem CID 10665993) has the molecular formula C25H40O and a molecular weight of 356.59 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15,17-pentaenyl]oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15,17-pentaenyl]oxirane
PubChem CID10665993
Molecular FormulaC25H40O
Molecular Weight356.59 g/mol
Exact Mass356.31
IUPAC Name2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15,17-pentaenyl]oxirane
SMILESC=C/C=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C25H40O/c1-7-8-9-10-14-21(2)15-11-12-16-22(3)17-13-18-23(4)19-20-24-25(5,6)26-24/h7-9,15-16,18,24H,1,10-14,17,19-20H2,2-6H3/b9-8-,21-15+,22-16+,23-18+
InChIKeyZLFZRFFZFFSSEP-MBBSHWBZSA-N
XLogP7.87
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15,17-pentaenyl]oxirane?
The IUPAC name of 2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15,17-pentaenyl]oxirane (CID 10665993) is 2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15,17-pentaenyl]oxirane.
What is the SMILES notation for 2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15,17-pentaenyl]oxirane?
The canonical SMILES for 2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15,17-pentaenyl]oxirane is C=C/C=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15,17-pentaenyl]oxirane?
The InChIKey is ZLFZRFFZFFSSEP-MBBSHWBZSA-N. The full InChI is InChI=1S/C25H40O/c1-7-8-9-10-14-21(2)15-11-12-16-22(3)17-13-18-23(4)19-20-24-25(5,6)26-24/h7-9,15-16,18,24H,1,10-14,17,19-20H2,2-6H3/b9-8-,21-15+,22-16+,23-18+.
What are the key properties of 2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15,17-pentaenyl]oxirane?
2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15,17-pentaenyl]oxirane has a molecular weight of 356.59 g/mol, XLogP of 7.87, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15,17-pentaenyl]oxirane is sourced from PubChem (CID 10665993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).