sodium (Z)-18-[4-hydroxy-5-oxo-2-(2-propan-2-yl-1,3-dioxolan-4-yl)-2H-furan-3-yl]octadec-9-enoate

C28H45NaO7 — CID 170167689

IUPACsodium (Z)-18-[4-hydroxy-5-oxo-2-(2-propan-2-yl-1,3-dioxolan-4-yl)-2H-furan-3-yl]octadec-9-enoate
SMILESCC(C)C1OCC(C2OC(=O)C(O)=C2CCCCCCCC/C=C\CCCCCCCC(=O)[O-])O1.[Na+]
InChIInChI=1S/C28H46O7.Na/c1-21(2)28-33-20-23(34-28)26-22(25(31)27(32)35-26)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-24(29)30;/h3,5,21,23,26,28,31H,4,6-20H2,1-2H3,(H,29,30);/q;+1/p-1/b5-3-;
InChIKeyXZLZFZACTKJQBE-FBZPGIPVSA-M
MW516.65 g/mol
LogP2.28
Rot. Bonds19

About sodium (Z)-18-[4-hydroxy-5-oxo-2-(2-propan-2-yl-1,3-dioxolan-4-yl)-2H-furan-3-yl]octadec-9-enoate

sodium (Z)-18-[4-hydroxy-5-oxo-2-(2-propan-2-yl-1,3-dioxolan-4-yl)-2H-furan-3-yl]octadec-9-enoate (PubChem CID 170167689) has the molecular formula C28H45NaO7 and a molecular weight of 516.65 g/mol. Its IUPAC name is sodium (Z)-18-[4-hydroxy-5-oxo-2-(2-propan-2-yl-1,3-dioxolan-4-yl)-2H-furan-3-yl]octadec-9-enoate.

Molecular Properties

Compound Namesodium (Z)-18-[4-hydroxy-5-oxo-2-(2-propan-2-yl-1,3-dioxolan-4-yl)-2H-furan-3-yl]octadec-9-enoate
PubChem CID170167689
Molecular FormulaC28H45NaO7
Molecular Weight516.65 g/mol
Exact Mass516.31
IUPAC Namesodium (Z)-18-[4-hydroxy-5-oxo-2-(2-propan-2-yl-1,3-dioxolan-4-yl)-2H-furan-3-yl]octadec-9-enoate
SMILESCC(C)C1OCC(C2OC(=O)C(O)=C2CCCCCCCC/C=C\CCCCCCCC(=O)[O-])O1.[Na+]
InChIInChI=1S/C28H46O7.Na/c1-21(2)28-33-20-23(34-28)26-22(25(31)27(32)35-26)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-24(29)30;/h3,5,21,23,26,28,31H,4,6-20H2,1-2H3,(H,29,30);/q;+1/p-1/b5-3-;
InChIKeyXZLZFZACTKJQBE-FBZPGIPVSA-M
XLogP2.28
TPSA105.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

sodium (Z)-18-[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]octadec-9-enoate
CID 162373575
molybdenum(4+);tetrakis((Z)-octadec-11-enoate)
CID 175691610
sodium;cobalt(2+);octadecanoate;octadec-9-enoate;tetradecanoate
CID 173324168
octadec-9-enoate;tris(propan-2-olate);titanium(4+)
CID 173481476
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
(E)-octadec-13-enoate
CID 19042742
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
(Z)-tetradec-9-enoate
CID 5461014
sodium;(Z)-octadec-9-enoate;propane-1,2-diol
CID 175149333
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
tris(octadec-9-enoate);thulium(3+)
CID 173065522

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-18-[4-hydroxy-5-oxo-2-(2-propan-2-yl-1,3-dioxolan-4-yl)-2H-furan-3-yl]octadec-9-enoate?
The IUPAC name of sodium (Z)-18-[4-hydroxy-5-oxo-2-(2-propan-2-yl-1,3-dioxolan-4-yl)-2H-furan-3-yl]octadec-9-enoate (CID 170167689) is sodium (Z)-18-[4-hydroxy-5-oxo-2-(2-propan-2-yl-1,3-dioxolan-4-yl)-2H-furan-3-yl]octadec-9-enoate.
What is the SMILES notation for sodium (Z)-18-[4-hydroxy-5-oxo-2-(2-propan-2-yl-1,3-dioxolan-4-yl)-2H-furan-3-yl]octadec-9-enoate?
The canonical SMILES for sodium (Z)-18-[4-hydroxy-5-oxo-2-(2-propan-2-yl-1,3-dioxolan-4-yl)-2H-furan-3-yl]octadec-9-enoate is CC(C)C1OCC(C2OC(=O)C(O)=C2CCCCCCCC/C=C\CCCCCCCC(=O)[O-])O1.[Na+].
What is the InChIKey of sodium (Z)-18-[4-hydroxy-5-oxo-2-(2-propan-2-yl-1,3-dioxolan-4-yl)-2H-furan-3-yl]octadec-9-enoate?
The InChIKey is XZLZFZACTKJQBE-FBZPGIPVSA-M. The full InChI is InChI=1S/C28H46O7.Na/c1-21(2)28-33-20-23(34-28)26-22(25(31)27(32)35-26)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-24(29)30;/h3,5,21,23,26,28,31H,4,6-20H2,1-2H3,(H,29,30);/q;+1/p-1/b5-3-;.
What are the key properties of sodium (Z)-18-[4-hydroxy-5-oxo-2-(2-propan-2-yl-1,3-dioxolan-4-yl)-2H-furan-3-yl]octadec-9-enoate?
sodium (Z)-18-[4-hydroxy-5-oxo-2-(2-propan-2-yl-1,3-dioxolan-4-yl)-2H-furan-3-yl]octadec-9-enoate has a molecular weight of 516.65 g/mol, XLogP of 2.28, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-18-[4-hydroxy-5-oxo-2-(2-propan-2-yl-1,3-dioxolan-4-yl)-2H-furan-3-yl]octadec-9-enoate is sourced from PubChem (CID 170167689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).