didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate

C52H98O5 — CID 101310607

IUPACdidocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC2CC1(C(=O)OCCCCCCCCCCCCCCCCCCCCCC)O2
InChIInChI=1S/C52H98O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-55-50(53)49-44-43-48-47-52(49,57-48)51(54)56-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h48-49H,3-47H2,1-2H3
InChIKeyRPBNKKRCUJAKNI-UHFFFAOYSA-N
MW803.35 g/mol
LogP16.65
Rot. Bonds44

About didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate

didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate (PubChem CID 101310607) has the molecular formula C52H98O5 and a molecular weight of 803.35 g/mol. Its IUPAC name is didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate.

Molecular Properties

Compound Namedidocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate
PubChem CID101310607
Molecular FormulaC52H98O5
Molecular Weight803.35 g/mol
Exact Mass802.74
IUPAC Namedidocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC2CC1(C(=O)OCCCCCCCCCCCCCCCCCCCCCC)O2
InChIInChI=1S/C52H98O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-55-50(53)49-44-43-48-47-52(49,57-48)51(54)56-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h48-49H,3-47H2,1-2H3
InChIKeyRPBNKKRCUJAKNI-UHFFFAOYSA-N
XLogP16.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.35
LogP ≤ 516.65
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

dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate
CID 101310464
didodecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 101310518
diheptadecyl 7-oxabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 101310561
dioctyl 1-methylcyclohexane-1,2-dicarboxylate
CID 20552029
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
heptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
CID 174956538
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
hexyl oxirane-2-carboxylate
CID 57150348
nonyl cyclopentanecarboxylate
CID 575427

Frequently Asked Questions

What is the IUPAC name of didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate?
The IUPAC name of didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate (CID 101310607) is didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate.
What is the SMILES notation for didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate?
The canonical SMILES for didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC2CC1(C(=O)OCCCCCCCCCCCCCCCCCCCCCC)O2.
What is the InChIKey of didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate?
The InChIKey is RPBNKKRCUJAKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H98O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45-55-50(53)49-44-43-48-47-52(49,57-48)51(54)56-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h48-49H,3-47H2,1-2H3.
What are the key properties of didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate?
didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate has a molecular weight of 803.35 g/mol, XLogP of 16.65, 44 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate is sourced from PubChem (CID 101310607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).