octadecyl 2-hexadecyloxetane-2-carboxylate

C38H74O3 — CID 70359180

IUPACoctadecyl 2-hexadecyloxetane-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1(CCCCCCCCCCCCCCCC)CCO1
InChIInChI=1S/C38H74O3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-40-37(39)38(34-36-41-38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKeyUZHDTAIJTRCQSF-UHFFFAOYSA-N
MW579.01 g/mol
LogP12.82
Rot. Bonds33

About octadecyl 2-hexadecyloxetane-2-carboxylate

octadecyl 2-hexadecyloxetane-2-carboxylate (PubChem CID 70359180) has the molecular formula C38H74O3 and a molecular weight of 579.01 g/mol. Its IUPAC name is octadecyl 2-hexadecyloxetane-2-carboxylate.

Molecular Properties

Compound Nameoctadecyl 2-hexadecyloxetane-2-carboxylate
PubChem CID70359180
Molecular FormulaC38H74O3
Molecular Weight579.01 g/mol
Exact Mass578.56
IUPAC Nameoctadecyl 2-hexadecyloxetane-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1(CCCCCCCCCCCCCCCC)CCO1
InChIInChI=1S/C38H74O3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-40-37(39)38(34-36-41-38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKeyUZHDTAIJTRCQSF-UHFFFAOYSA-N
XLogP12.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.01
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octadecyl 2-hexadecyloxetane-2-carboxylate 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 octadecyl 2-hexadecyloxetane-2-carboxylate?
The IUPAC name of octadecyl 2-hexadecyloxetane-2-carboxylate (CID 70359180) is octadecyl 2-hexadecyloxetane-2-carboxylate.
What is the SMILES notation for octadecyl 2-hexadecyloxetane-2-carboxylate?
The canonical SMILES for octadecyl 2-hexadecyloxetane-2-carboxylate is CCCCCCCCCCCCCCCCCCOC(=O)C1(CCCCCCCCCCCCCCCC)CCO1.
What is the InChIKey of octadecyl 2-hexadecyloxetane-2-carboxylate?
The InChIKey is UZHDTAIJTRCQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-40-37(39)38(34-36-41-38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3.
What are the key properties of octadecyl 2-hexadecyloxetane-2-carboxylate?
octadecyl 2-hexadecyloxetane-2-carboxylate has a molecular weight of 579.01 g/mol, XLogP of 12.82, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-hexadecyloxetane-2-carboxylate is sourced from PubChem (CID 70359180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).