ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

C34H62O5 — CID 101310531

IUPACditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1C2CCC(O2)C1C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C34H62O5/c1-3-5-7-9-11-13-15-17-19-21-23-27-37-33(35)31-29-25-26-30(39-29)32(31)34(36)38-28-24-22-20-18-16-14-12-10-8-6-4-2/h29-32H,3-28H2,1-2H3
InChIKeyODSNCPTYCVPVRD-UHFFFAOYSA-N
MW550.87 g/mol
LogP9.49
Rot. Bonds26

About ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 101310531) has the molecular formula C34H62O5 and a molecular weight of 550.87 g/mol. Its IUPAC name is ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Nameditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID101310531
Molecular FormulaC34H62O5
Molecular Weight550.87 g/mol
Exact Mass550.46
IUPAC Nameditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1C2CCC(O2)C1C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C34H62O5/c1-3-5-7-9-11-13-15-17-19-21-23-27-37-33(35)31-29-25-26-30(39-29)32(31)34(36)38-28-24-22-20-18-16-14-12-10-8-6-4-2/h29-32H,3-28H2,1-2H3
InChIKeyODSNCPTYCVPVRD-UHFFFAOYSA-N
XLogP9.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593925
dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593923
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
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
ethane;hexadecyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143374495
(1S,2R,3S,4S)-3-propoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98061043
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
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447

Frequently Asked Questions

What is the IUPAC name of ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 101310531) is ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is CCCCCCCCCCCCCOC(=O)C1C2CCC(O2)C1C(=O)OCCCCCCCCCCCCC.
What is the InChIKey of ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is ODSNCPTYCVPVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O5/c1-3-5-7-9-11-13-15-17-19-21-23-27-37-33(35)31-29-25-26-30(39-29)32(31)34(36)38-28-24-22-20-18-16-14-12-10-8-6-4-2/h29-32H,3-28H2,1-2H3.
What are the key properties of ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 550.87 g/mol, XLogP of 9.49, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 101310531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).