2-methyloxirane;1-octadecoxyoctadecane

C39H80O2 — CID 88807513

IUPAC2-methyloxirane;1-octadecoxyoctadecane
SMILESCC1CO1.CCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H74O.C3H6O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-2-4-3/h3-36H2,1-2H3;3H,2H2,1H3
InChIKeyGHGFMNMPSJYGBU-UHFFFAOYSA-N
MW581.07 g/mol
LogP13.93
Rot. Bonds34

About 2-methyloxirane;1-octadecoxyoctadecane

2-methyloxirane;1-octadecoxyoctadecane (PubChem CID 88807513) has the molecular formula C39H80O2 and a molecular weight of 581.07 g/mol. Its IUPAC name is 2-methyloxirane;1-octadecoxyoctadecane.

Molecular Properties

Compound Name2-methyloxirane;1-octadecoxyoctadecane
PubChem CID88807513
Molecular FormulaC39H80O2
Molecular Weight581.07 g/mol
Exact Mass580.62
IUPAC Name2-methyloxirane;1-octadecoxyoctadecane
SMILESCC1CO1.CCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H74O.C3H6O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-2-4-3/h3-36H2,1-2H3;3H,2H2,1H3
InChIKeyGHGFMNMPSJYGBU-UHFFFAOYSA-N
XLogP13.93
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.07
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyloxirane;1-octadecoxyoctadecane 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

1-butoxybutane;2-methyloxirane;oxirane
CID 129186869
2-(4-dodecoxybutyl)oxirane
CID 22900888
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxirane
CID 71327488
2-[2-(2-tetradecoxyethoxy)ethoxymethyl]oxirane
CID 86199119

Frequently Asked Questions

What is the IUPAC name of 2-methyloxirane;1-octadecoxyoctadecane?
The IUPAC name of 2-methyloxirane;1-octadecoxyoctadecane (CID 88807513) is 2-methyloxirane;1-octadecoxyoctadecane.
What is the SMILES notation for 2-methyloxirane;1-octadecoxyoctadecane?
The canonical SMILES for 2-methyloxirane;1-octadecoxyoctadecane is CC1CO1.CCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-methyloxirane;1-octadecoxyoctadecane?
The InChIKey is GHGFMNMPSJYGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74O.C3H6O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-2-4-3/h3-36H2,1-2H3;3H,2H2,1H3.
What are the key properties of 2-methyloxirane;1-octadecoxyoctadecane?
2-methyloxirane;1-octadecoxyoctadecane has a molecular weight of 581.07 g/mol, XLogP of 13.93, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloxirane;1-octadecoxyoctadecane is sourced from PubChem (CID 88807513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).