2-[9-[9-(oxiran-2-yl)nonadecan-9-yloxy]nonadecan-9-yl]oxirane

C42H82O3 — CID 118162349

IUPAC2-[9-[9-(oxiran-2-yl)nonadecan-9-yloxy]nonadecan-9-yl]oxirane
SMILESCCCCCCCCCCC(CCCCCCCC)(OC(CCCCCCCC)(CCCCCCCCCC)C1CO1)C1CO1
InChIInChI=1S/C42H82O3/c1-5-9-13-17-21-23-27-31-35-41(39-37-43-39,33-29-25-19-15-11-7-3)45-42(40-38-44-40,34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-40H,5-38H2,1-4H3
InChIKeySLNOQGYGJLKKTD-UHFFFAOYSA-N
MW635.12 g/mol
LogP13.84
Rot. Bonds36

About 2-[9-[9-(oxiran-2-yl)nonadecan-9-yloxy]nonadecan-9-yl]oxirane

2-[9-[9-(oxiran-2-yl)nonadecan-9-yloxy]nonadecan-9-yl]oxirane (PubChem CID 118162349) has the molecular formula C42H82O3 and a molecular weight of 635.12 g/mol. Its IUPAC name is 2-[9-[9-(oxiran-2-yl)nonadecan-9-yloxy]nonadecan-9-yl]oxirane.

Molecular Properties

Compound Name2-[9-[9-(oxiran-2-yl)nonadecan-9-yloxy]nonadecan-9-yl]oxirane
PubChem CID118162349
Molecular FormulaC42H82O3
Molecular Weight635.12 g/mol
Exact Mass634.63
IUPAC Name2-[9-[9-(oxiran-2-yl)nonadecan-9-yloxy]nonadecan-9-yl]oxirane
SMILESCCCCCCCCCCC(CCCCCCCC)(OC(CCCCCCCC)(CCCCCCCCCC)C1CO1)C1CO1
InChIInChI=1S/C42H82O3/c1-5-9-13-17-21-23-27-31-35-41(39-37-43-39,33-29-25-19-15-11-7-3)45-42(40-38-44-40,34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-40H,5-38H2,1-4H3
InChIKeySLNOQGYGJLKKTD-UHFFFAOYSA-N
XLogP13.84
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.12
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[9-[9-(oxiran-2-yl)nonadecan-9-yloxy]nonadecan-9-yl]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

2-[1-cyclopentyl-1-[1-cyclopentyl-1-(oxiran-2-yl)nonoxy]nonyl]oxirane
CID 139645356
azane;2-(2,2-dimethyltritriacontyl)oxirane
CID 174889957
2-[2-(oxolan-2-yl)heptan-2-yl]oxolane
CID 141391845
trimethyl-[1-(oxiran-2-yl)-1-[1-(oxiran-2-yl)-1-trimethylsilylbutoxy]butyl]silane
CID 154155440
2-(2,2-dipentylheptyl)oxirane
CID 142689827
2-(3-methylnonan-3-yloxymethyl)oxirane
CID 154930049
4-(oxiran-2-yl)non-1-en-4-ol
CID 88764654
2-[5-(1,1-dimethoxyethyl)-5-propyltridecyl]oxirane
CID 151468656
2-(oxiran-2-ylmethoxymethyl)oxirane;tetradecane
CID 87058991
docosane-10,10-diol
CID 20528880
3-(5-methyldodecan-5-yl)oxetane
CID 130337165
decane;ruthenium
CID 160818595

Frequently Asked Questions

What is the IUPAC name of 2-[9-[9-(oxiran-2-yl)nonadecan-9-yloxy]nonadecan-9-yl]oxirane?
The IUPAC name of 2-[9-[9-(oxiran-2-yl)nonadecan-9-yloxy]nonadecan-9-yl]oxirane (CID 118162349) is 2-[9-[9-(oxiran-2-yl)nonadecan-9-yloxy]nonadecan-9-yl]oxirane.
What is the SMILES notation for 2-[9-[9-(oxiran-2-yl)nonadecan-9-yloxy]nonadecan-9-yl]oxirane?
The canonical SMILES for 2-[9-[9-(oxiran-2-yl)nonadecan-9-yloxy]nonadecan-9-yl]oxirane is CCCCCCCCCCC(CCCCCCCC)(OC(CCCCCCCC)(CCCCCCCCCC)C1CO1)C1CO1.
What is the InChIKey of 2-[9-[9-(oxiran-2-yl)nonadecan-9-yloxy]nonadecan-9-yl]oxirane?
The InChIKey is SLNOQGYGJLKKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O3/c1-5-9-13-17-21-23-27-31-35-41(39-37-43-39,33-29-25-19-15-11-7-3)45-42(40-38-44-40,34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-40H,5-38H2,1-4H3.
What are the key properties of 2-[9-[9-(oxiran-2-yl)nonadecan-9-yloxy]nonadecan-9-yl]oxirane?
2-[9-[9-(oxiran-2-yl)nonadecan-9-yloxy]nonadecan-9-yl]oxirane has a molecular weight of 635.12 g/mol, XLogP of 13.84, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[9-(oxiran-2-yl)nonadecan-9-yloxy]nonadecan-9-yl]oxirane is sourced from PubChem (CID 118162349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).