2-ethyl-3,4,5-trimethyl-6-[(2R,3R,4R)-2,3,4-trimethyloctadec-6-enoxy]oxane

C31H60O2 — CID 67474998

IUPAC2-ethyl-3,4,5-trimethyl-6-[(2R,3R,4R)-2,3,4-trimethyloctadec-6-enoxy]oxane
SMILESCCCCCCCCCCCC=CC[C@@H](C)[C@@H](C)[C@@H](C)COC1OC(CC)C(C)C(C)C1C
InChIInChI=1S/C31H60O2/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-24(3)26(5)25(4)23-32-31-29(8)27(6)28(7)30(10-2)33-31/h20-21,24-31H,9-19,22-23H2,1-8H3/t24-,25+,26-,27?,28?,29?,30?,31?/m1/s1
InChIKeyBICAEXBQJHGUDF-FNDSIABYSA-N
MW464.82 g/mol
LogP9.82
Rot. Bonds18

About 2-ethyl-3,4,5-trimethyl-6-[(2R,3R,4R)-2,3,4-trimethyloctadec-6-enoxy]oxane

2-ethyl-3,4,5-trimethyl-6-[(2R,3R,4R)-2,3,4-trimethyloctadec-6-enoxy]oxane (PubChem CID 67474998) has the molecular formula C31H60O2 and a molecular weight of 464.82 g/mol. Its IUPAC name is 2-ethyl-3,4,5-trimethyl-6-[(2R,3R,4R)-2,3,4-trimethyloctadec-6-enoxy]oxane.

Molecular Properties

Compound Name2-ethyl-3,4,5-trimethyl-6-[(2R,3R,4R)-2,3,4-trimethyloctadec-6-enoxy]oxane
PubChem CID67474998
Molecular FormulaC31H60O2
Molecular Weight464.82 g/mol
Exact Mass464.46
IUPAC Name2-ethyl-3,4,5-trimethyl-6-[(2R,3R,4R)-2,3,4-trimethyloctadec-6-enoxy]oxane
SMILESCCCCCCCCCCCC=CC[C@@H](C)[C@@H](C)[C@@H](C)COC1OC(CC)C(C)C(C)C1C
InChIInChI=1S/C31H60O2/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-24(3)26(5)25(4)23-32-31-29(8)27(6)28(7)30(10-2)33-31/h20-21,24-31H,9-19,22-23H2,1-8H3/t24-,25+,26-,27?,28?,29?,30?,31?/m1/s1
InChIKeyBICAEXBQJHGUDF-FNDSIABYSA-N
XLogP9.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.82
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-ethyl-3,4,5-trimethyl-6-[(2R,3R,4R)-2,3,4-trimethyloctadec-6-enoxy]oxane 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-ethyl-3,4,5-trimethyl-6-[(2R,3R,4R)-2,3,4-trimethyloctadec-6-enoxy]oxane?
The IUPAC name of 2-ethyl-3,4,5-trimethyl-6-[(2R,3R,4R)-2,3,4-trimethyloctadec-6-enoxy]oxane (CID 67474998) is 2-ethyl-3,4,5-trimethyl-6-[(2R,3R,4R)-2,3,4-trimethyloctadec-6-enoxy]oxane.
What is the SMILES notation for 2-ethyl-3,4,5-trimethyl-6-[(2R,3R,4R)-2,3,4-trimethyloctadec-6-enoxy]oxane?
The canonical SMILES for 2-ethyl-3,4,5-trimethyl-6-[(2R,3R,4R)-2,3,4-trimethyloctadec-6-enoxy]oxane is CCCCCCCCCCCC=CC[C@@H](C)[C@@H](C)[C@@H](C)COC1OC(CC)C(C)C(C)C1C.
What is the InChIKey of 2-ethyl-3,4,5-trimethyl-6-[(2R,3R,4R)-2,3,4-trimethyloctadec-6-enoxy]oxane?
The InChIKey is BICAEXBQJHGUDF-FNDSIABYSA-N. The full InChI is InChI=1S/C31H60O2/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-24(3)26(5)25(4)23-32-31-29(8)27(6)28(7)30(10-2)33-31/h20-21,24-31H,9-19,22-23H2,1-8H3/t24-,25+,26-,27?,28?,29?,30?,31?/m1/s1.
What are the key properties of 2-ethyl-3,4,5-trimethyl-6-[(2R,3R,4R)-2,3,4-trimethyloctadec-6-enoxy]oxane?
2-ethyl-3,4,5-trimethyl-6-[(2R,3R,4R)-2,3,4-trimethyloctadec-6-enoxy]oxane has a molecular weight of 464.82 g/mol, XLogP of 9.82, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,4,5-trimethyl-6-[(2R,3R,4R)-2,3,4-trimethyloctadec-6-enoxy]oxane is sourced from PubChem (CID 67474998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).