diethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane-4,5-dicarboxylate;ethane

C47H84O6 — CID 143974376

IUPACdiethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane-4,5-dicarboxylate;ethane
SMILESCC.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC(C(=O)OCC)C(C(=O)OCC)O1
InChIInChI=1S/C45H78O6.C2H6/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;1-2/h15-18,21-24,41-42H,5-14,19-20,25-40H2,1-4H3;1-2H3/b17-15-,18-16-,23-21-,24-22-;
InChIKeyZZLQPTDDHHZMOI-YIHZIEOQSA-N
MW745.18 g/mol
LogP14.03
Rot. Bonds34

About diethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane-4,5-dicarboxylate;ethane

diethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane-4,5-dicarboxylate;ethane (PubChem CID 143974376) has the molecular formula C47H84O6 and a molecular weight of 745.18 g/mol. Its IUPAC name is diethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane-4,5-dicarboxylate;ethane.

Molecular Properties

Compound Namediethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane-4,5-dicarboxylate;ethane
PubChem CID143974376
Molecular FormulaC47H84O6
Molecular Weight745.18 g/mol
Exact Mass744.63
IUPAC Namediethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane-4,5-dicarboxylate;ethane
SMILESCC.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC(C(=O)OCC)C(C(=O)OCC)O1
InChIInChI=1S/C45H78O6.C2H6/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;1-2/h15-18,21-24,41-42H,5-14,19-20,25-40H2,1-4H3;1-2H3/b17-15-,18-16-,23-21-,24-22-;
InChIKeyZZLQPTDDHHZMOI-YIHZIEOQSA-N
XLogP14.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.18
LogP ≤ 514.03
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[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane-4,5-dicarboxylate;ethane 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
Diethyl 2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolane-4,5-dicarboxylate
CID 77429583
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

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane-4,5-dicarboxylate;ethane?
The IUPAC name of diethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane-4,5-dicarboxylate;ethane (CID 143974376) is diethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane-4,5-dicarboxylate;ethane.
What is the SMILES notation for diethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane-4,5-dicarboxylate;ethane?
The canonical SMILES for diethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane-4,5-dicarboxylate;ethane is CC.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC(C(=O)OCC)C(C(=O)OCC)O1.
What is the InChIKey of diethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane-4,5-dicarboxylate;ethane?
The InChIKey is ZZLQPTDDHHZMOI-YIHZIEOQSA-N. The full InChI is InChI=1S/C45H78O6.C2H6/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;1-2/h15-18,21-24,41-42H,5-14,19-20,25-40H2,1-4H3;1-2H3/b17-15-,18-16-,23-21-,24-22-;.
What are the key properties of diethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane-4,5-dicarboxylate;ethane?
diethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane-4,5-dicarboxylate;ethane has a molecular weight of 745.18 g/mol, XLogP of 14.03, 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[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolane-4,5-dicarboxylate;ethane is sourced from PubChem (CID 143974376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).