sodium 6-propylnonanoate

C12H23NaO2 — CID 139616672

IUPACsodium 6-propylnonanoate
SMILESCCCC(CCC)CCCCC(=O)[O-].[Na+]
InChIInChI=1S/C12H24O2.Na/c1-3-7-11(8-4-2)9-5-6-10-12(13)14;/h11H,3-10H2,1-2H3,(H,13,14);/q;+1/p-1
InChIKeyQUCGQPKWRXOHDP-UHFFFAOYSA-M
MW222.30 g/mol
LogP-0.48
Rot. Bonds9

About sodium 6-propylnonanoate

sodium 6-propylnonanoate (PubChem CID 139616672) has the molecular formula C12H23NaO2 and a molecular weight of 222.30 g/mol. Its IUPAC name is sodium 6-propylnonanoate.

Molecular Properties

Compound Namesodium 6-propylnonanoate
PubChem CID139616672
Molecular FormulaC12H23NaO2
Molecular Weight222.30 g/mol
Exact Mass222.16
IUPAC Namesodium 6-propylnonanoate
SMILESCCCC(CCC)CCCCC(=O)[O-].[Na+]
InChIInChI=1S/C12H24O2.Na/c1-3-7-11(8-4-2)9-5-6-10-12(13)14;/h11H,3-10H2,1-2H3,(H,13,14);/q;+1/p-1
InChIKeyQUCGQPKWRXOHDP-UHFFFAOYSA-M
XLogP-0.48
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

magnesium bis(5-propyloctanoate)
CID 88756232
sodium 9-ethyloctadecanoate
CID 23382374
sodium 15-hydroxyoctadecanoate
CID 101326210
sodium;carbane;octanoate
CID 88711912
sodium (12S)-12-hydroxyoctadecanoate
CID 76956600
potassium 15-hydroxyoctadecanoate
CID 101326197
mercury(1+);6-methylheptanoate
CID 175025687
4,10-dipropyltridecan-5-one
CID 134266394
sodium pentadecanoate
CID 23663638
sodium hentriacontanoate
CID 139987799
sodium heptadecanoate
CID 23663632
iodanium pentanoate
CID 87769963

Frequently Asked Questions

What is the IUPAC name of sodium 6-propylnonanoate?
The IUPAC name of sodium 6-propylnonanoate (CID 139616672) is sodium 6-propylnonanoate.
What is the SMILES notation for sodium 6-propylnonanoate?
The canonical SMILES for sodium 6-propylnonanoate is CCCC(CCC)CCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 6-propylnonanoate?
The InChIKey is QUCGQPKWRXOHDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24O2.Na/c1-3-7-11(8-4-2)9-5-6-10-12(13)14;/h11H,3-10H2,1-2H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 6-propylnonanoate?
sodium 6-propylnonanoate has a molecular weight of 222.30 g/mol, XLogP of -0.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-propylnonanoate is sourced from PubChem (CID 139616672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).