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

C25H38O — CID 10893615

IUPAC2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15-tetraen-17-ynyl]oxirane
SMILESC#C/C=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C25H38O/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/h1,8-9,15-16,18,24H,10-14,17,19-20H2,2-6H3/b9-8-,21-15+,22-16+,23-18+
InChIKeyYOCYMTAHLHQCBR-MBBSHWBZSA-N
MW354.58 g/mol
LogP7.31
Rot. Bonds12

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

2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15-tetraen-17-ynyl]oxirane (PubChem CID 10893615) has the molecular formula C25H38O and a molecular weight of 354.58 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15-tetraen-17-ynyl]oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15-tetraen-17-ynyl]oxirane
PubChem CID10893615
Molecular FormulaC25H38O
Molecular Weight354.58 g/mol
Exact Mass354.29
IUPAC Name2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15-tetraen-17-ynyl]oxirane
SMILESC#C/C=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C25H38O/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/h1,8-9,15-16,18,24H,10-14,17,19-20H2,2-6H3/b9-8-,21-15+,22-16+,23-18+
InChIKeyYOCYMTAHLHQCBR-MBBSHWBZSA-N
XLogP7.31
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 57.31
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15-tetraen-17-ynyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-2,3-Epoxysqualene
CID 5459811
(3S,22S)-2,3:22,23-diepoxy-2,3,22,23-tetrahydrosqualene
CID 92449689
zeta-Carotene epoxide
CID 131751261
2,3-Oxidosqualene
CID 5366020
1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene
CID 131750918
Phytoene 1,2-epoxide
CID 131752073
1,2-Epoxy-1,2-dihydrolycopene
CID 131751672
2,2-Dimethyl-3-(3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,15,19-pentaenyl)-oxirane
CID 44368036
Epoxycembrene A
CID 10859180
2,3,22,23-Dioxidosqualene
CID 6440985
Lycopene 1,2-epoxide
CID 10940627
1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene
CID 131750917

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-tetraen-17-ynyl]oxirane?
The IUPAC name of 2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15-tetraen-17-ynyl]oxirane (CID 10893615) is 2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15-tetraen-17-ynyl]oxirane.
What is the SMILES notation for 2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15-tetraen-17-ynyl]oxirane?
The canonical SMILES for 2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15-tetraen-17-ynyl]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-tetraen-17-ynyl]oxirane?
The InChIKey is YOCYMTAHLHQCBR-MBBSHWBZSA-N. The full InChI is InChI=1S/C25H38O/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/h1,8-9,15-16,18,24H,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-tetraen-17-ynyl]oxirane?
2,2-dimethyl-3-[(3E,7E,11E,15Z)-3,7,12-trimethyloctadeca-3,7,11,15-tetraen-17-ynyl]oxirane has a molecular weight of 354.58 g/mol, XLogP of 7.31, 12 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-tetraen-17-ynyl]oxirane is sourced from PubChem (CID 10893615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).