diethyl 2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolane-4,5-dicarboxylate

C45H78O6 — CID 77429583

IUPACdiethyl 2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC(C(=O)OCC)C(C(=O)OCC)O1
InChIInChI=1S/C45H78O6/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45(50-41(43(46)48-7-3)42(51-45)44(47)49-8-4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,41-42H,5-14,19-20,25-40H2,1-4H3
InChIKeyXBRYZOSLEOBUPN-UHFFFAOYSA-N
MW715.11 g/mol
LogP13.00
Rot. Bonds34

About diethyl 2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolane-4,5-dicarboxylate

diethyl 2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 77429583) has the molecular formula C45H78O6 and a molecular weight of 715.11 g/mol. Its IUPAC name is diethyl 2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolane-4,5-dicarboxylate
PubChem CID77429583
Molecular FormulaC45H78O6
Molecular Weight715.11 g/mol
Exact Mass714.58
IUPAC Namediethyl 2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC(C(=O)OCC)C(C(=O)OCC)O1
InChIInChI=1S/C45H78O6/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45(50-41(43(46)48-7-3)42(51-45)44(47)49-8-4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,41-42H,5-14,19-20,25-40H2,1-4H3
InChIKeyXBRYZOSLEOBUPN-UHFFFAOYSA-N
XLogP13.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.11
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolane-4,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl (2S,3S)-1,4-dioxaspiro[4.5]dec-7-ene-2,3-dicarboxylate
CID 101416561
Bis(octadec-9-enyl) 2-tetradecanoyloxybutanedioate
CID 53969966
1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone
CID 58473238
[(Z)-octadec-9-enyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 60047973
3-((9Z,12Z)-octadeca-9,12-dienyloxy)dihydrofuran-2(3H)-one
CID 68009205
3-Octadeca-9,12-dienoxyoxolan-2-one
CID 68009206
diethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane-4,5-dicarboxylate
CID 68222648
Octadec-9-enyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 72631929
bis[(Z)-octadec-9-enyl] 2-tetradecanoyloxybutanedioate
CID 88626047
4-oxo-3-tetradecanoyloxy-4-[(Z)-tetratriacont-25-en-16-yl]oxybutanoic acid
CID 88633381
bis[(Z)-octadec-9-enyl] 2-[(Z)-octadec-9-enoyl]oxybutanedioate
CID 88633432
2,3-bis[(Z)-octadec-9-enoxy]butanedioic acid
CID 118607740

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of diethyl 2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolane-4,5-dicarboxylate (CID 77429583) is diethyl 2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for diethyl 2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolane-4,5-dicarboxylate is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC(C(=O)OCC)C(C(=O)OCC)O1.
What is the InChIKey of diethyl 2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is XBRYZOSLEOBUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H78O6/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45(50-41(43(46)48-7-3)42(51-45)44(47)49-8-4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,41-42H,5-14,19-20,25-40H2,1-4H3.
What are the key properties of diethyl 2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolane-4,5-dicarboxylate?
diethyl 2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 715.11 g/mol, XLogP of 13.00, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 77429583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).