didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

C32H58O5 — CID 44593925

IUPACdidodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1C(C(=O)OCCCCCCCCCCCC)[C@H]2CC[C@H]1O2
InChIInChI=1S/C32H58O5/c1-3-5-7-9-11-13-15-17-19-21-25-35-31(33)29-27-23-24-28(37-27)30(29)32(34)36-26-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26H2,1-2H3/t27-,28-,29?,30?/m1/s1
InChIKeyJABHUMDDIGIPJY-FSOBKABBSA-N
MW522.81 g/mol
LogP8.71
Rot. Bonds24

About didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 44593925) has the molecular formula C32H58O5 and a molecular weight of 522.81 g/mol. Its IUPAC name is didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedidodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID44593925
Molecular FormulaC32H58O5
Molecular Weight522.81 g/mol
Exact Mass522.43
IUPAC Namedidodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1C(C(=O)OCCCCCCCCCCCC)[C@H]2CC[C@H]1O2
InChIInChI=1S/C32H58O5/c1-3-5-7-9-11-13-15-17-19-21-25-35-31(33)29-27-23-24-28(37-27)30(29)32(34)36-26-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26H2,1-2H3/t27-,28-,29?,30?/m1/s1
InChIKeyJABHUMDDIGIPJY-FSOBKABBSA-N
XLogP8.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.81
LogP ≤ 58.71
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

ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101310531
dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593923
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
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-[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
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 didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 44593925) is didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is CCCCCCCCCCCCOC(=O)C1C(C(=O)OCCCCCCCCCCCC)[C@H]2CC[C@H]1O2.
What is the InChIKey of didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is JABHUMDDIGIPJY-FSOBKABBSA-N. The full InChI is InChI=1S/C32H58O5/c1-3-5-7-9-11-13-15-17-19-21-25-35-31(33)29-27-23-24-28(37-27)30(29)32(34)36-26-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26H2,1-2H3/t27-,28-,29?,30?/m1/s1.
What are the key properties of didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 522.81 g/mol, XLogP of 8.71, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 44593925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).