2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane

C28H56O3 — CID 57195550

IUPAC2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane
SMILESCCCCCCCCCCCCCCCCOCC1CC(COCCCCCC)CO1
InChIInChI=1S/C28H56O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-30-26-28-23-27(25-31-28)24-29-21-19-8-6-4-2/h27-28H,3-26H2,1-2H3
InChIKeyXBECIULJUCAJOI-UHFFFAOYSA-N
MW440.75 g/mol
LogP8.49
Rot. Bonds24

About 2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane

2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane (PubChem CID 57195550) has the molecular formula C28H56O3 and a molecular weight of 440.75 g/mol. Its IUPAC name is 2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane.

Molecular Properties

Compound Name2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane
PubChem CID57195550
Molecular FormulaC28H56O3
Molecular Weight440.75 g/mol
Exact Mass440.42
IUPAC Name2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane
SMILESCCCCCCCCCCCCCCCCOCC1CC(COCCCCCC)CO1
InChIInChI=1S/C28H56O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-30-26-28-23-27(25-31-28)24-29-21-19-8-6-4-2/h27-28H,3-26H2,1-2H3
InChIKeyXBECIULJUCAJOI-UHFFFAOYSA-N
XLogP8.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.75
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane?
The IUPAC name of 2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane (CID 57195550) is 2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane.
What is the SMILES notation for 2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane?
The canonical SMILES for 2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane is CCCCCCCCCCCCCCCCOCC1CC(COCCCCCC)CO1.
What is the InChIKey of 2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane?
The InChIKey is XBECIULJUCAJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-30-26-28-23-27(25-31-28)24-29-21-19-8-6-4-2/h27-28H,3-26H2,1-2H3.
What are the key properties of 2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane?
2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane has a molecular weight of 440.75 g/mol, XLogP of 8.49, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecoxymethyl)-4-(hexoxymethyl)oxolane is sourced from PubChem (CID 57195550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).