2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,11,15,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane

C30H50O — CID 12917198

IUPAC2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,11,15,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane
SMILESCC(C)=CCC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C30H50O/c1-24(2)14-9-10-15-25(3)16-11-17-26(4)18-12-19-27(5)20-13-21-28(6)22-23-29-30(7,8)31-29/h14-15,17,19,21,29H,9-13,16,18,20,22-23H2,1-8H3/b25-15+,26-17+,27-19+,28-21+
InChIKeyRKEUCXMKCRXFLZ-XJJMPCOASA-N
MW426.73 g/mol
LogP9.82
Rot. Bonds15

About 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,11,15,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane

2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,11,15,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane (PubChem CID 12917198) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,11,15,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,11,15,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane
PubChem CID12917198
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,11,15,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane
SMILESCC(C)=CCC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C30H50O/c1-24(2)14-9-10-15-25(3)16-11-17-26(4)18-12-19-27(5)20-13-21-28(6)22-23-29-30(7,8)31-29/h14-15,17,19,21,29H,9-13,16,18,20,22-23H2,1-8H3/b25-15+,26-17+,27-19+,28-21+
InChIKeyRKEUCXMKCRXFLZ-XJJMPCOASA-N
XLogP9.82
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 59.82
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'}

Analyze 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,11,15,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]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
Oxirane, 2,2-dimethyl-3-(3-methylene-4-penten-1-yl)-
CID 122371
13-Oxabicyclo[10.1.0]trideca-4,8-diene, 1,4,8-trimethyl-
CID 122515
13-Oxabicyclo(10.1.0)trideca-4,8-diene, 1,5,9-trimethyl-
CID 6436727
(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-Methyl-2-(4-methyl-pent-3-enyl)-3-[(3E,7E)-3,8,12-trimethyl-14-(3-methyl-oxiranyl)-tetradeca-3,7-dienyl]-oxirane
CID 44306332
2,2-Dimethyl-3-(3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,15,19-pentaenyl)-oxirane
CID 44368036

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,11,15,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane?
The IUPAC name of 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,11,15,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane (CID 12917198) is 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,11,15,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane.
What is the SMILES notation for 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,11,15,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane?
The canonical SMILES for 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,11,15,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane is CC(C)=CCC/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,15E)-3,7,11,15,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane?
The InChIKey is RKEUCXMKCRXFLZ-XJJMPCOASA-N. The full InChI is InChI=1S/C30H50O/c1-24(2)14-9-10-15-25(3)16-11-17-26(4)18-12-19-27(5)20-13-21-28(6)22-23-29-30(7,8)31-29/h14-15,17,19,21,29H,9-13,16,18,20,22-23H2,1-8H3/b25-15+,26-17+,27-19+,28-21+.
What are the key properties of 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,11,15,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane?
2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,11,15,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane has a molecular weight of 426.73 g/mol, XLogP of 9.82, 15 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,15E)-3,7,11,15,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane is sourced from PubChem (CID 12917198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).