diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

C30H54O5 — CID 86223918

IUPACdiundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)C1CC2OC2CC1C(=O)OCCCCCCCCCCC
InChIInChI=1S/C30H54O5/c1-3-5-7-9-11-13-15-17-19-21-33-29(31)25-23-27-28(35-27)24-26(25)30(32)34-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyCZLNRMRPKYCPCQ-UHFFFAOYSA-N
MW494.76 g/mol
LogP7.93
Rot. Bonds22

About diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (PubChem CID 86223918) has the molecular formula C30H54O5 and a molecular weight of 494.76 g/mol. Its IUPAC name is diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.

Molecular Properties

Compound Namediundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
PubChem CID86223918
Molecular FormulaC30H54O5
Molecular Weight494.76 g/mol
Exact Mass494.40
IUPAC Namediundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)C1CC2OC2CC1C(=O)OCCCCCCCCCCC
InChIInChI=1S/C30H54O5/c1-3-5-7-9-11-13-15-17-19-21-33-29(31)25-23-27-28(35-27)24-26(25)30(32)34-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyCZLNRMRPKYCPCQ-UHFFFAOYSA-N
XLogP7.93
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 57.93
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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Related Compounds

4-O-[15-(4-dodecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentadecyl] 3-O-dodecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310748
4-O-[8-(4-undecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyoctyl] 3-O-undecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310677
4-O-[4-(4-nonoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl] 3-O-nonyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310635
4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310720
ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143374495
dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593923
didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593925
ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101310531
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
dodecyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70380617
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373

Frequently Asked Questions

What is the IUPAC name of diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The IUPAC name of diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (CID 86223918) is diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.
What is the SMILES notation for diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The canonical SMILES for diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is CCCCCCCCCCCOC(=O)C1CC2OC2CC1C(=O)OCCCCCCCCCCC.
What is the InChIKey of diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The InChIKey is CZLNRMRPKYCPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O5/c1-3-5-7-9-11-13-15-17-19-21-33-29(31)25-23-27-28(35-27)24-26(25)30(32)34-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3.
What are the key properties of diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate has a molecular weight of 494.76 g/mol, XLogP of 7.93, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is sourced from PubChem (CID 86223918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).