disodium;3-carboxy-3-hydroxypentanedioate;6-(10-hydroxydecoxy)hexane-1,2,3,4,5-pentol

C22H40Na2O14 — CID 175283783

IUPACdisodium;3-carboxy-3-hydroxypentanedioate;6-(10-hydroxydecoxy)hexane-1,2,3,4,5-pentol
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)O.OCCCCCCCCCCOCC(O)C(O)C(O)C(O)CO.[Na+].[Na+]
InChIInChI=1S/C16H34O7.C6H8O7.2Na/c17-9-7-5-3-1-2-4-6-8-10-23-12-14(20)16(22)15(21)13(19)11-18;7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13-22H,1-12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;;2*+1/p-2
InChIKeyPFQZRKTYHJQFRU-UHFFFAOYSA-L
MW574.53 g/mol
LogP-10.36
Rot. Bonds21

About disodium;3-carboxy-3-hydroxypentanedioate;6-(10-hydroxydecoxy)hexane-1,2,3,4,5-pentol

disodium;3-carboxy-3-hydroxypentanedioate;6-(10-hydroxydecoxy)hexane-1,2,3,4,5-pentol (PubChem CID 175283783) has the molecular formula C22H40Na2O14 and a molecular weight of 574.53 g/mol. Its IUPAC name is disodium;3-carboxy-3-hydroxypentanedioate;6-(10-hydroxydecoxy)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Namedisodium;3-carboxy-3-hydroxypentanedioate;6-(10-hydroxydecoxy)hexane-1,2,3,4,5-pentol
PubChem CID175283783
Molecular FormulaC22H40Na2O14
Molecular Weight574.53 g/mol
Exact Mass574.22
IUPAC Namedisodium;3-carboxy-3-hydroxypentanedioate;6-(10-hydroxydecoxy)hexane-1,2,3,4,5-pentol
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)O.OCCCCCCCCCCOCC(O)C(O)C(O)C(O)CO.[Na+].[Na+]
InChIInChI=1S/C16H34O7.C6H8O7.2Na/c17-9-7-5-3-1-2-4-6-8-10-23-12-14(20)16(22)15(21)13(19)11-18;7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13-22H,1-12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;;2*+1/p-2
InChIKeyPFQZRKTYHJQFRU-UHFFFAOYSA-L
XLogP-10.36
TPSA268.40 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 5-10.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol
CID 550069
18-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]octadec-9-enoic acid
CID 91112144
tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+))
CID 173084170
(2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol
CID 101466075
2-hydroxy-2-[2-oxo-2-(2,3,4,5,6-pentahydroxyhexoxy)ethyl]butanedioic acid
CID 19758673
2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid
CID 54495238
disodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal
CID 175512394
6-(2-hydroxyethoxy)hexane-1,2,3,4,5-pentol
CID 22287921
disodium;carbonic acid;3-carboxy-3-hydroxypentanedioate
CID 173139315
3-(12-hydroxydodecoxy)propane-1,2-diol
CID 78063027
3-carboxy-3-hydroxypentanedioate;strontium-87(2+)
CID 172866726
sodium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydrogen carbonate
CID 86586928

Frequently Asked Questions

What is the IUPAC name of disodium;3-carboxy-3-hydroxypentanedioate;6-(10-hydroxydecoxy)hexane-1,2,3,4,5-pentol?
The IUPAC name of disodium;3-carboxy-3-hydroxypentanedioate;6-(10-hydroxydecoxy)hexane-1,2,3,4,5-pentol (CID 175283783) is disodium;3-carboxy-3-hydroxypentanedioate;6-(10-hydroxydecoxy)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for disodium;3-carboxy-3-hydroxypentanedioate;6-(10-hydroxydecoxy)hexane-1,2,3,4,5-pentol?
The canonical SMILES for disodium;3-carboxy-3-hydroxypentanedioate;6-(10-hydroxydecoxy)hexane-1,2,3,4,5-pentol is O=C([O-])CC(O)(CC(=O)[O-])C(=O)O.OCCCCCCCCCCOCC(O)C(O)C(O)C(O)CO.[Na+].[Na+].
What is the InChIKey of disodium;3-carboxy-3-hydroxypentanedioate;6-(10-hydroxydecoxy)hexane-1,2,3,4,5-pentol?
The InChIKey is PFQZRKTYHJQFRU-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H34O7.C6H8O7.2Na/c17-9-7-5-3-1-2-4-6-8-10-23-12-14(20)16(22)15(21)13(19)11-18;7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13-22H,1-12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;;2*+1/p-2.
What are the key properties of disodium;3-carboxy-3-hydroxypentanedioate;6-(10-hydroxydecoxy)hexane-1,2,3,4,5-pentol?
disodium;3-carboxy-3-hydroxypentanedioate;6-(10-hydroxydecoxy)hexane-1,2,3,4,5-pentol has a molecular weight of 574.53 g/mol, XLogP of -10.36, 21 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-carboxy-3-hydroxypentanedioate;6-(10-hydroxydecoxy)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 175283783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).