disodium;2-(1-hexadecanoyloxy-2-methoxy-2-oxoethyl)-2-hydroxybutanedioate

C23H38Na2O9 — CID 87449023

IUPACdisodium;2-(1-hexadecanoyloxy-2-methoxy-2-oxoethyl)-2-hydroxybutanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C(=O)OC)C(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C23H40O9.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(26)32-20(21(27)31-2)23(30,22(28)29)17-18(24)25;;/h20,30H,3-17H2,1-2H3,(H,24,25)(H,28,29);;/q;2*+1/p-2
InChIKeyHSEJERKMGKEVJE-UHFFFAOYSA-L
MW504.53 g/mol
LogP-4.82
Rot. Bonds20

About disodium;2-(1-hexadecanoyloxy-2-methoxy-2-oxoethyl)-2-hydroxybutanedioate

disodium;2-(1-hexadecanoyloxy-2-methoxy-2-oxoethyl)-2-hydroxybutanedioate (PubChem CID 87449023) has the molecular formula C23H38Na2O9 and a molecular weight of 504.53 g/mol. Its IUPAC name is disodium;2-(1-hexadecanoyloxy-2-methoxy-2-oxoethyl)-2-hydroxybutanedioate.

Molecular Properties

Compound Namedisodium;2-(1-hexadecanoyloxy-2-methoxy-2-oxoethyl)-2-hydroxybutanedioate
PubChem CID87449023
Molecular FormulaC23H38Na2O9
Molecular Weight504.53 g/mol
Exact Mass504.23
IUPAC Namedisodium;2-(1-hexadecanoyloxy-2-methoxy-2-oxoethyl)-2-hydroxybutanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C(=O)OC)C(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C23H40O9.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(26)32-20(21(27)31-2)23(30,22(28)29)17-18(24)25;;/h20,30H,3-17H2,1-2H3,(H,24,25)(H,28,29);;/q;2*+1/p-2
InChIKeyHSEJERKMGKEVJE-UHFFFAOYSA-L
XLogP-4.82
TPSA153.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 5-4.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-(2-methoxy-1-octadecanoyloxy-2-oxoethyl)butanedioic acid
CID 87449557
decanoate;2,3-di(octanoyloxy)propyl octanoate
CID 131739815
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
13-hexadecanoyloxyoctadecanoate
CID 86290203
1-aminoethyl dodecanoate;N-methylmethanamine oxide
CID 87346333
[1,1,2,3,3-pentadeuterio-2,3-di(dodecanoyloxy)propyl] tetradecanoate
CID 169438292
[(2R,3R)-3-hydroxy-1-methoxy-4-methyl-1-oxopentan-2-yl] undecanoate
CID 171121107
disodium;butanedioate;dodecanoyl dodecanoate
CID 161238942

Frequently Asked Questions

What is the IUPAC name of disodium;2-(1-hexadecanoyloxy-2-methoxy-2-oxoethyl)-2-hydroxybutanedioate?
The IUPAC name of disodium;2-(1-hexadecanoyloxy-2-methoxy-2-oxoethyl)-2-hydroxybutanedioate (CID 87449023) is disodium;2-(1-hexadecanoyloxy-2-methoxy-2-oxoethyl)-2-hydroxybutanedioate.
What is the SMILES notation for disodium;2-(1-hexadecanoyloxy-2-methoxy-2-oxoethyl)-2-hydroxybutanedioate?
The canonical SMILES for disodium;2-(1-hexadecanoyloxy-2-methoxy-2-oxoethyl)-2-hydroxybutanedioate is CCCCCCCCCCCCCCCC(=O)OC(C(=O)OC)C(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-(1-hexadecanoyloxy-2-methoxy-2-oxoethyl)-2-hydroxybutanedioate?
The InChIKey is HSEJERKMGKEVJE-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H40O9.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(26)32-20(21(27)31-2)23(30,22(28)29)17-18(24)25;;/h20,30H,3-17H2,1-2H3,(H,24,25)(H,28,29);;/q;2*+1/p-2.
What are the key properties of disodium;2-(1-hexadecanoyloxy-2-methoxy-2-oxoethyl)-2-hydroxybutanedioate?
disodium;2-(1-hexadecanoyloxy-2-methoxy-2-oxoethyl)-2-hydroxybutanedioate has a molecular weight of 504.53 g/mol, XLogP of -4.82, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(1-hexadecanoyloxy-2-methoxy-2-oxoethyl)-2-hydroxybutanedioate is sourced from PubChem (CID 87449023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).