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

C42H78O5 — CID 101310561

IUPACdiheptadecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C1CCCC2OC21C(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-45-40(43)38-34-33-35-39-42(38,47-39)41(44)46-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37H2,1-2H3
InChIKeyLSDFODXCTOAERN-UHFFFAOYSA-N
MW663.08 g/mol
LogP12.75
Rot. Bonds34

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

diheptadecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate (PubChem CID 101310561) has the molecular formula C42H78O5 and a molecular weight of 663.08 g/mol. Its IUPAC name is diheptadecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate.

Molecular Properties

Compound Namediheptadecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate
PubChem CID101310561
Molecular FormulaC42H78O5
Molecular Weight663.08 g/mol
Exact Mass662.58
IUPAC Namediheptadecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C1CCCC2OC21C(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-45-40(43)38-34-33-35-39-42(38,47-39)41(44)46-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37H2,1-2H3
InChIKeyLSDFODXCTOAERN-UHFFFAOYSA-N
XLogP12.75
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.08
LogP ≤ 512.75
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'}

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Frequently Asked Questions

What is the IUPAC name of diheptadecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate?
The IUPAC name of diheptadecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate (CID 101310561) is diheptadecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate.
What is the SMILES notation for diheptadecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate?
The canonical SMILES for diheptadecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCOC(=O)C1CCCC2OC21C(=O)OCCCCCCCCCCCCCCCCC.
What is the InChIKey of diheptadecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate?
The InChIKey is LSDFODXCTOAERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-45-40(43)38-34-33-35-39-42(38,47-39)41(44)46-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37H2,1-2H3.
What are the key properties of diheptadecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate?
diheptadecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate has a molecular weight of 663.08 g/mol, XLogP of 12.75, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diheptadecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate is sourced from PubChem (CID 101310561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).