sodium;hydride;hydroxymethyl tridecanoate

C14H29NaO3 — CID 175516324

IUPACsodium;hydride;hydroxymethyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OCO.[H-].[Na+]
InChIInChI=1S/C14H28O3.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)17-13-15;;/h15H,2-13H2,1H3;;/q;+1;-1
InChIKeyDXJWZJOPPHMGTP-UHFFFAOYSA-N
MW268.37 g/mol
LogP0.91
Rot. Bonds12

About sodium;hydride;hydroxymethyl tridecanoate

sodium;hydride;hydroxymethyl tridecanoate (PubChem CID 175516324) has the molecular formula C14H29NaO3 and a molecular weight of 268.37 g/mol. Its IUPAC name is sodium;hydride;hydroxymethyl tridecanoate.

Molecular Properties

Compound Namesodium;hydride;hydroxymethyl tridecanoate
PubChem CID175516324
Molecular FormulaC14H29NaO3
Molecular Weight268.37 g/mol
Exact Mass268.20
IUPAC Namesodium;hydride;hydroxymethyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OCO.[H-].[Na+]
InChIInChI=1S/C14H28O3.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)17-13-15;;/h15H,2-13H2,1H3;;/q;+1;-1
InChIKeyDXJWZJOPPHMGTP-UHFFFAOYSA-N
XLogP0.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

hydroxymethyl tetratriacontanoate
CID 141312892
hydroxymethyl nonanoate
CID 118275970
decan-1-amine;hydroxymethyl docosanoate
CID 159628132
sodium;ethyl octadecanoate;hydride
CID 174731148
sodium;2-dodecanoyloxyethyl octadecanoate;hydride
CID 174887882
sodium;hydride;2-hydroxyethyl dodecanoate
CID 173434676
sodium;hydride;octadecyl hexadecanoate
CID 174467496
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
sodium;hydride;octanoyl octadecanoate
CID 173299765
ethyl tetradecanoate
CID 89052756
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
pentakis(ethyl octanoate);hexane
CID 173194775

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;hydroxymethyl tridecanoate?
The IUPAC name of sodium;hydride;hydroxymethyl tridecanoate (CID 175516324) is sodium;hydride;hydroxymethyl tridecanoate.
What is the SMILES notation for sodium;hydride;hydroxymethyl tridecanoate?
The canonical SMILES for sodium;hydride;hydroxymethyl tridecanoate is CCCCCCCCCCCCC(=O)OCO.[H-].[Na+].
What is the InChIKey of sodium;hydride;hydroxymethyl tridecanoate?
The InChIKey is DXJWZJOPPHMGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)17-13-15;;/h15H,2-13H2,1H3;;/q;+1;-1.
What are the key properties of sodium;hydride;hydroxymethyl tridecanoate?
sodium;hydride;hydroxymethyl tridecanoate has a molecular weight of 268.37 g/mol, XLogP of 0.91, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;hydroxymethyl tridecanoate is sourced from PubChem (CID 175516324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).