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

C24H42O5 — CID 44593923

IUPACdioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCCCCCCCOC(=O)C1C(C(=O)OCCCCCCCC)[C@H]2CC[C@H]1O2
InChIInChI=1S/C24H42O5/c1-3-5-7-9-11-13-17-27-23(25)21-19-15-16-20(29-19)22(21)24(26)28-18-14-12-10-8-6-4-2/h19-22H,3-18H2,1-2H3/t19-,20-,21?,22?/m1/s1
InChIKeyZPBDMAOLZINPSK-JTVPBKEVSA-N
MW410.60 g/mol
LogP5.59
Rot. Bonds16

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

dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 44593923) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID44593923
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Namedioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCCCCCCCOC(=O)C1C(C(=O)OCCCCCCCC)[C@H]2CC[C@H]1O2
InChIInChI=1S/C24H42O5/c1-3-5-7-9-11-13-17-27-23(25)21-19-15-16-20(29-19)22(21)24(26)28-18-14-12-10-8-6-4-2/h19-22H,3-18H2,1-2H3/t19-,20-,21?,22?/m1/s1
InChIKeyZPBDMAOLZINPSK-JTVPBKEVSA-N
XLogP5.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.59
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
didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593925
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
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
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 dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 44593923) is dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is CCCCCCCCOC(=O)C1C(C(=O)OCCCCCCCC)[C@H]2CC[C@H]1O2.
What is the InChIKey of dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is ZPBDMAOLZINPSK-JTVPBKEVSA-N. The full InChI is InChI=1S/C24H42O5/c1-3-5-7-9-11-13-17-27-23(25)21-19-15-16-20(29-19)22(21)24(26)28-18-14-12-10-8-6-4-2/h19-22H,3-18H2,1-2H3/t19-,20-,21?,22?/m1/s1.
What are the key properties of dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 410.60 g/mol, XLogP of 5.59, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 44593923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).