2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane

C40H80O4 — CID 101085223

IUPAC2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane
SMILESCCCCCCCCCCCCCCCCOCC(CCOCC1CO1)COCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H80O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-41-35-39(31-34-43-37-40-38-44-40)36-42-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3
InChIKeyBEBCGCXCNAUDJD-UHFFFAOYSA-N
MW625.08 g/mol
LogP12.40
Rot. Bonds39

About 2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane

2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane (PubChem CID 101085223) has the molecular formula C40H80O4 and a molecular weight of 625.08 g/mol. Its IUPAC name is 2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane
PubChem CID101085223
Molecular FormulaC40H80O4
Molecular Weight625.08 g/mol
Exact Mass624.61
IUPAC Name2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane
SMILESCCCCCCCCCCCCCCCCOCC(CCOCC1CO1)COCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H80O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-41-35-39(31-34-43-37-40-38-44-40)36-42-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3
InChIKeyBEBCGCXCNAUDJD-UHFFFAOYSA-N
XLogP12.40
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.08
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
(2S)-2-(octoxymethyl)oxirane
CID 87274801
2-(pentoxymethyl)oxirane
CID 160890113
2-[2-(oxiran-2-ylmethoxymethyl)heptoxymethyl]oxirane
CID 87215006
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
2-(3-propylheptoxymethyl)oxirane
CID 169085823
2-(octadecoxymethyl)oxirane;bis(propane-1,2,3-triol)
CID 19926009
2-(9-methylundecoxymethyl)oxirane
CID 167130784

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane?
The IUPAC name of 2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane (CID 101085223) is 2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane is CCCCCCCCCCCCCCCCOCC(CCOCC1CO1)COCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane?
The InChIKey is BEBCGCXCNAUDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-41-35-39(31-34-43-37-40-38-44-40)36-42-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3.
What are the key properties of 2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane?
2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane has a molecular weight of 625.08 g/mol, XLogP of 12.40, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hexadecoxy-3-(hexadecoxymethyl)butoxy]methyl]oxirane is sourced from PubChem (CID 101085223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).