2,2-dimethyl-3-(3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane

C30H50O — CID 693

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

About 2,2-dimethyl-3-(3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane

2,2-dimethyl-3-(3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane (PubChem CID 693) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-(3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane
PubChem CID693
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name2,2-dimethyl-3-(3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC1OC1(C)C
InChIInChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3
InChIKeyQYIMSPSDBYKPPY-UHFFFAOYSA-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-(3,7,12,16,20-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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane?
The IUPAC name of 2,2-dimethyl-3-(3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane (CID 693) is 2,2-dimethyl-3-(3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane.
What is the SMILES notation for 2,2-dimethyl-3-(3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane?
The canonical SMILES for 2,2-dimethyl-3-(3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane is CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC1OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-(3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane?
The InChIKey is QYIMSPSDBYKPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3.
What are the key properties of 2,2-dimethyl-3-(3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane?
2,2-dimethyl-3-(3,7,12,16,20-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-(3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane is sourced from PubChem (CID 693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).