sodium (Z)-2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicos-12-enoate

C24H41NaO6 — CID 141192447

IUPACsodium (Z)-2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicos-12-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(O)(C(=O)[O-])C(=O)C(C)O.[Na+]
InChIInChI=1S/C24H42O6.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)19-24(30,23(28)29)22(27)20(2)25;/h10-11,20,25,30H,3-9,12-19H2,1-2H3,(H,28,29);/q;+1/p-1/b11-10-;
InChIKeyMKFSQVRHHYUQHZ-GMFCBQQYSA-M
MW448.58 g/mol
LogP0.42
Rot. Bonds20

About sodium (Z)-2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicos-12-enoate

sodium (Z)-2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicos-12-enoate (PubChem CID 141192447) has the molecular formula C24H41NaO6 and a molecular weight of 448.58 g/mol. Its IUPAC name is sodium (Z)-2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicos-12-enoate.

Molecular Properties

Compound Namesodium (Z)-2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicos-12-enoate
PubChem CID141192447
Molecular FormulaC24H41NaO6
Molecular Weight448.58 g/mol
Exact Mass448.28
IUPAC Namesodium (Z)-2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicos-12-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(O)(C(=O)[O-])C(=O)C(C)O.[Na+]
InChIInChI=1S/C24H42O6.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)19-24(30,23(28)29)22(27)20(2)25;/h10-11,20,25,30H,3-9,12-19H2,1-2H3,(H,28,29);/q;+1/p-1/b11-10-;
InChIKeyMKFSQVRHHYUQHZ-GMFCBQQYSA-M
XLogP0.42
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

calcium;hydride;2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicosanoic acid
CID 174469056
(E)-triacont-15-ene-8,23-dione
CID 11849500
sodium;(Z)-octadec-9-enoate;propane-1,2-diol
CID 175149333
sodium (2S)-2-[[(Z)-2-oxononadec-10-enyl]amino]propanoate
CID 141394759
sodium;cobalt(2+);octadecanoate;octadec-9-enoate;tetradecanoate
CID 173324168
CID 101282633
CID 101282633
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
(E)-triacont-15-enoate
CID 59800253
(E)-nonadec-12-en-9-one
CID 15584258
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
octadec-9-enoate;tris(propan-2-olate);titanium(4+)
CID 173481476
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicos-12-enoate?
The IUPAC name of sodium (Z)-2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicos-12-enoate (CID 141192447) is sodium (Z)-2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicos-12-enoate.
What is the SMILES notation for sodium (Z)-2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicos-12-enoate?
The canonical SMILES for sodium (Z)-2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicos-12-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)CC(O)(C(=O)[O-])C(=O)C(C)O.[Na+].
What is the InChIKey of sodium (Z)-2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicos-12-enoate?
The InChIKey is MKFSQVRHHYUQHZ-GMFCBQQYSA-M. The full InChI is InChI=1S/C24H42O6.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)19-24(30,23(28)29)22(27)20(2)25;/h10-11,20,25,30H,3-9,12-19H2,1-2H3,(H,28,29);/q;+1/p-1/b11-10-;.
What are the key properties of sodium (Z)-2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicos-12-enoate?
sodium (Z)-2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicos-12-enoate has a molecular weight of 448.58 g/mol, XLogP of 0.42, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicos-12-enoate is sourced from PubChem (CID 141192447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).