sodium;6-decoxy-6-oxohexanoic acid;hydride

C16H31NaO4 — CID 175161787

IUPACsodium;6-decoxy-6-oxohexanoic acid;hydride
SMILESCCCCCCCCCCOC(=O)CCCCC(=O)O.[H-].[Na+]
InChIInChI=1S/C16H30O4.Na.H/c1-2-3-4-5-6-7-8-11-14-20-16(19)13-10-9-12-15(17)18;;/h2-14H2,1H3,(H,17,18);;/q;+1;-1
InChIKeyKFXACDXPNSUFPV-UHFFFAOYSA-N
MW310.41 g/mol
LogP1.43
Rot. Bonds14

About sodium;6-decoxy-6-oxohexanoic acid;hydride

sodium;6-decoxy-6-oxohexanoic acid;hydride (PubChem CID 175161787) has the molecular formula C16H31NaO4 and a molecular weight of 310.41 g/mol. Its IUPAC name is sodium;6-decoxy-6-oxohexanoic acid;hydride.

Molecular Properties

Compound Namesodium;6-decoxy-6-oxohexanoic acid;hydride
PubChem CID175161787
Molecular FormulaC16H31NaO4
Molecular Weight310.41 g/mol
Exact Mass310.21
IUPAC Namesodium;6-decoxy-6-oxohexanoic acid;hydride
SMILESCCCCCCCCCCOC(=O)CCCCC(=O)O.[H-].[Na+]
InChIInChI=1S/C16H30O4.Na.H/c1-2-3-4-5-6-7-8-11-14-20-16(19)13-10-9-12-15(17)18;;/h2-14H2,1H3,(H,17,18);;/q;+1;-1
InChIKeyKFXACDXPNSUFPV-UHFFFAOYSA-N
XLogP1.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750
14-decoxy-14-oxotetradecanoic acid
CID 87963491

Frequently Asked Questions

What is the IUPAC name of sodium;6-decoxy-6-oxohexanoic acid;hydride?
The IUPAC name of sodium;6-decoxy-6-oxohexanoic acid;hydride (CID 175161787) is sodium;6-decoxy-6-oxohexanoic acid;hydride.
What is the SMILES notation for sodium;6-decoxy-6-oxohexanoic acid;hydride?
The canonical SMILES for sodium;6-decoxy-6-oxohexanoic acid;hydride is CCCCCCCCCCOC(=O)CCCCC(=O)O.[H-].[Na+].
What is the InChIKey of sodium;6-decoxy-6-oxohexanoic acid;hydride?
The InChIKey is KFXACDXPNSUFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4.Na.H/c1-2-3-4-5-6-7-8-11-14-20-16(19)13-10-9-12-15(17)18;;/h2-14H2,1H3,(H,17,18);;/q;+1;-1.
What are the key properties of sodium;6-decoxy-6-oxohexanoic acid;hydride?
sodium;6-decoxy-6-oxohexanoic acid;hydride has a molecular weight of 310.41 g/mol, XLogP of 1.43, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;6-decoxy-6-oxohexanoic acid;hydride is sourced from PubChem (CID 175161787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).