diethyl 2,3-dihydroxybutanedioate;bis((Z)-octadec-9-enoic acid)

C44H82O10 — CID 175862557

IUPACdiethyl 2,3-dihydroxybutanedioate;bis((Z)-octadec-9-enoic acid)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCOC(=O)C(O)C(O)C(=O)OCC
InChIInChI=1S/2C18H34O2.C8H14O6/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-13-7(11)5(9)6(10)8(12)14-4-2/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);5-6,9-10H,3-4H2,1-2H3/b2*10-9-;
InChIKeyIJJPDRZROQKPLP-CVBJKYQLSA-N
MW771.13 g/mol
LogP11.05
Rot. Bonds35

About diethyl 2,3-dihydroxybutanedioate;bis((Z)-octadec-9-enoic acid)

diethyl 2,3-dihydroxybutanedioate;bis((Z)-octadec-9-enoic acid) (PubChem CID 175862557) has the molecular formula C44H82O10 and a molecular weight of 771.13 g/mol. Its IUPAC name is diethyl 2,3-dihydroxybutanedioate;bis((Z)-octadec-9-enoic acid).

Molecular Properties

Compound Namediethyl 2,3-dihydroxybutanedioate;bis((Z)-octadec-9-enoic acid)
PubChem CID175862557
Molecular FormulaC44H82O10
Molecular Weight771.13 g/mol
Exact Mass770.59
IUPAC Namediethyl 2,3-dihydroxybutanedioate;bis((Z)-octadec-9-enoic acid)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCOC(=O)C(O)C(O)C(=O)OCC
InChIInChI=1S/2C18H34O2.C8H14O6/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-13-7(11)5(9)6(10)8(12)14-4-2/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);5-6,9-10H,3-4H2,1-2H3/b2*10-9-;
InChIKeyIJJPDRZROQKPLP-CVBJKYQLSA-N
XLogP11.05
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.13
LogP ≤ 511.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246
19-ethoxycarbonylpentatriacont-9-enoic acid
CID 91126392
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
triacont-6-enoic acid
CID 169276816
(E)-nonadec-7-enoic acid
CID 5312514

Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-dihydroxybutanedioate;bis((Z)-octadec-9-enoic acid)?
The IUPAC name of diethyl 2,3-dihydroxybutanedioate;bis((Z)-octadec-9-enoic acid) (CID 175862557) is diethyl 2,3-dihydroxybutanedioate;bis((Z)-octadec-9-enoic acid).
What is the SMILES notation for diethyl 2,3-dihydroxybutanedioate;bis((Z)-octadec-9-enoic acid)?
The canonical SMILES for diethyl 2,3-dihydroxybutanedioate;bis((Z)-octadec-9-enoic acid) is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCOC(=O)C(O)C(O)C(=O)OCC.
What is the InChIKey of diethyl 2,3-dihydroxybutanedioate;bis((Z)-octadec-9-enoic acid)?
The InChIKey is IJJPDRZROQKPLP-CVBJKYQLSA-N. The full InChI is InChI=1S/2C18H34O2.C8H14O6/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-13-7(11)5(9)6(10)8(12)14-4-2/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);5-6,9-10H,3-4H2,1-2H3/b2*10-9-;.
What are the key properties of diethyl 2,3-dihydroxybutanedioate;bis((Z)-octadec-9-enoic acid)?
diethyl 2,3-dihydroxybutanedioate;bis((Z)-octadec-9-enoic acid) has a molecular weight of 771.13 g/mol, XLogP of 11.05, 35 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-dihydroxybutanedioate;bis((Z)-octadec-9-enoic acid) is sourced from PubChem (CID 175862557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).