didodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate

C32H58O5 — CID 101310518

IUPACdidodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCCC2OC21C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H58O5/c1-3-5-7-9-11-13-15-17-19-21-26-35-30(33)28-24-23-25-29-32(28,37-29)31(34)36-27-22-20-18-16-14-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3
InChIKeyWIHQESBHXWWMNQ-UHFFFAOYSA-N
MW522.81 g/mol
LogP8.85
Rot. Bonds24

About didodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate

didodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate (PubChem CID 101310518) has the molecular formula C32H58O5 and a molecular weight of 522.81 g/mol. Its IUPAC name is didodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate.

Molecular Properties

Compound Namedidodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate
PubChem CID101310518
Molecular FormulaC32H58O5
Molecular Weight522.81 g/mol
Exact Mass522.43
IUPAC Namedidodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1CCCC2OC21C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C32H58O5/c1-3-5-7-9-11-13-15-17-19-21-26-35-30(33)28-24-23-25-29-32(28,37-29)31(34)36-27-22-20-18-16-14-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3
InChIKeyWIHQESBHXWWMNQ-UHFFFAOYSA-N
XLogP8.85
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.81
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze didodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate 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 didodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate?
The IUPAC name of didodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate (CID 101310518) is didodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate.
What is the SMILES notation for didodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate?
The canonical SMILES for didodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate is CCCCCCCCCCCCOC(=O)C1CCCC2OC21C(=O)OCCCCCCCCCCCC.
What is the InChIKey of didodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate?
The InChIKey is WIHQESBHXWWMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O5/c1-3-5-7-9-11-13-15-17-19-21-26-35-30(33)28-24-23-25-29-32(28,37-29)31(34)36-27-22-20-18-16-14-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3.
What are the key properties of didodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate?
didodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate has a molecular weight of 522.81 g/mol, XLogP of 8.85, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate is sourced from PubChem (CID 101310518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).