bis[8-(3-octyloxiran-2-yl)octyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

C44H78O7 — CID 87774949

IUPACbis[8-(3-octyloxiran-2-yl)octyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCCCCCCCCC1OC1CCCCCCCCOC(=O)C1CC2OC2CC1C(=O)OCCCCCCCCC1OC1CCCCCCCC
InChIInChI=1S/C44H78O7/c1-3-5-7-9-15-21-27-37-39(49-37)29-23-17-11-13-19-25-31-47-43(45)35-33-41-42(51-41)34-36(35)44(46)48-32-26-20-14-12-18-24-30-40-38(50-40)28-22-16-10-8-6-4-2/h35-42H,3-34H2,1-2H3
InChIKeyVGYFCVHSRZHXID-UHFFFAOYSA-N
MW719.10 g/mol
LogP11.36
Rot. Bonds34

About bis[8-(3-octyloxiran-2-yl)octyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

bis[8-(3-octyloxiran-2-yl)octyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (PubChem CID 87774949) has the molecular formula C44H78O7 and a molecular weight of 719.10 g/mol. Its IUPAC name is bis[8-(3-octyloxiran-2-yl)octyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.

Molecular Properties

Compound Namebis[8-(3-octyloxiran-2-yl)octyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
PubChem CID87774949
Molecular FormulaC44H78O7
Molecular Weight719.10 g/mol
Exact Mass718.57
IUPAC Namebis[8-(3-octyloxiran-2-yl)octyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCCCCCCCCC1OC1CCCCCCCCOC(=O)C1CC2OC2CC1C(=O)OCCCCCCCCC1OC1CCCCCCCC
InChIInChI=1S/C44H78O7/c1-3-5-7-9-15-21-27-37-39(49-37)29-23-17-11-13-19-25-31-47-43(45)35-33-41-42(51-41)34-36(35)44(46)48-32-26-20-14-12-18-24-30-40-38(50-40)28-22-16-10-8-6-4-2/h35-42H,3-34H2,1-2H3
InChIKeyVGYFCVHSRZHXID-UHFFFAOYSA-N
XLogP11.36
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.10
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 bis[8-(3-octyloxiran-2-yl)octyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The IUPAC name of bis[8-(3-octyloxiran-2-yl)octyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (CID 87774949) is bis[8-(3-octyloxiran-2-yl)octyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.
What is the SMILES notation for bis[8-(3-octyloxiran-2-yl)octyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The canonical SMILES for bis[8-(3-octyloxiran-2-yl)octyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is CCCCCCCCC1OC1CCCCCCCCOC(=O)C1CC2OC2CC1C(=O)OCCCCCCCCC1OC1CCCCCCCC.
What is the InChIKey of bis[8-(3-octyloxiran-2-yl)octyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The InChIKey is VGYFCVHSRZHXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78O7/c1-3-5-7-9-15-21-27-37-39(49-37)29-23-17-11-13-19-25-31-47-43(45)35-33-41-42(51-41)34-36(35)44(46)48-32-26-20-14-12-18-24-30-40-38(50-40)28-22-16-10-8-6-4-2/h35-42H,3-34H2,1-2H3.
What are the key properties of bis[8-(3-octyloxiran-2-yl)octyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
bis[8-(3-octyloxiran-2-yl)octyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate has a molecular weight of 719.10 g/mol, XLogP of 11.36, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[8-(3-octyloxiran-2-yl)octyl] 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is sourced from PubChem (CID 87774949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).