sodium;ethyl 13,14-dihydroxytetradecanoate;hydride

C16H33NaO4 — CID 173047367

IUPACsodium;ethyl 13,14-dihydroxytetradecanoate;hydride
SMILESCCOC(=O)CCCCCCCCCCCC(O)CO.[H-].[Na+]
InChIInChI=1S/C16H32O4.Na.H/c1-2-20-16(19)13-11-9-7-5-3-4-6-8-10-12-15(18)14-17;;/h15,17-18H,2-14H2,1H3;;/q;+1;-1
InChIKeyASIKHSNKMHCTOG-UHFFFAOYSA-N
MW312.43 g/mol
LogP0.31
Rot. Bonds14

About sodium;ethyl 13,14-dihydroxytetradecanoate;hydride

sodium;ethyl 13,14-dihydroxytetradecanoate;hydride (PubChem CID 173047367) has the molecular formula C16H33NaO4 and a molecular weight of 312.43 g/mol. Its IUPAC name is sodium;ethyl 13,14-dihydroxytetradecanoate;hydride.

Molecular Properties

Compound Namesodium;ethyl 13,14-dihydroxytetradecanoate;hydride
PubChem CID173047367
Molecular FormulaC16H33NaO4
Molecular Weight312.43 g/mol
Exact Mass312.23
IUPAC Namesodium;ethyl 13,14-dihydroxytetradecanoate;hydride
SMILESCCOC(=O)CCCCCCCCCCCC(O)CO.[H-].[Na+]
InChIInChI=1S/C16H32O4.Na.H/c1-2-20-16(19)13-11-9-7-5-3-4-6-8-10-12-15(18)14-17;;/h15,17-18H,2-14H2,1H3;;/q;+1;-1
InChIKeyASIKHSNKMHCTOG-UHFFFAOYSA-N
XLogP0.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 9-hydroxyhexadecanoate
CID 129223650
sodium;diethyl decanedioate;hydride
CID 173076435
2,3-dihydroxypropyl 24,25-dihydroxypentacosanoate
CID 87511702
2,3-dihydroxypropyl 10,11-dihydroxyundecanoate
CID 18431994
ethyl 5-hydroxyhexadecanoate
CID 171612820
ethyl (6S)-8-chloro-6-hydroxyoctanoate
CID 38989003
diethyl icosanedioate
CID 5058538
ethyl 17-methyloctadecanoate
CID 122524767
sodium;ethyl octadecanoate;hydride
CID 174731148
20,21-dihydroxyhenicosanoic acid;2,3-dihydroxypropyl octadecanoate
CID 160672733
diethyl hexanedioate
CID 160747628

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 13,14-dihydroxytetradecanoate;hydride?
The IUPAC name of sodium;ethyl 13,14-dihydroxytetradecanoate;hydride (CID 173047367) is sodium;ethyl 13,14-dihydroxytetradecanoate;hydride.
What is the SMILES notation for sodium;ethyl 13,14-dihydroxytetradecanoate;hydride?
The canonical SMILES for sodium;ethyl 13,14-dihydroxytetradecanoate;hydride is CCOC(=O)CCCCCCCCCCCC(O)CO.[H-].[Na+].
What is the InChIKey of sodium;ethyl 13,14-dihydroxytetradecanoate;hydride?
The InChIKey is ASIKHSNKMHCTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4.Na.H/c1-2-20-16(19)13-11-9-7-5-3-4-6-8-10-12-15(18)14-17;;/h15,17-18H,2-14H2,1H3;;/q;+1;-1.
What are the key properties of sodium;ethyl 13,14-dihydroxytetradecanoate;hydride?
sodium;ethyl 13,14-dihydroxytetradecanoate;hydride has a molecular weight of 312.43 g/mol, XLogP of 0.31, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 13,14-dihydroxytetradecanoate;hydride is sourced from PubChem (CID 173047367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).