sodium 6-methoxy-2-propylhexanoate

C10H19NaO3 — CID 59946152

IUPACsodium 6-methoxy-2-propylhexanoate
SMILESCCCC(CCCCOC)C(=O)[O-].[Na+]
InChIInChI=1S/C10H20O3.Na/c1-3-6-9(10(11)12)7-4-5-8-13-2;/h9H,3-8H2,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyYVGHJJSEXJOKFV-UHFFFAOYSA-M
MW210.25 g/mol
LogP-2.03
Rot. Bonds8

About sodium 6-methoxy-2-propylhexanoate

sodium 6-methoxy-2-propylhexanoate (PubChem CID 59946152) has the molecular formula C10H19NaO3 and a molecular weight of 210.25 g/mol. Its IUPAC name is sodium 6-methoxy-2-propylhexanoate.

Molecular Properties

Compound Namesodium 6-methoxy-2-propylhexanoate
PubChem CID59946152
Molecular FormulaC10H19NaO3
Molecular Weight210.25 g/mol
Exact Mass210.12
IUPAC Namesodium 6-methoxy-2-propylhexanoate
SMILESCCCC(CCCCOC)C(=O)[O-].[Na+]
InChIInChI=1S/C10H20O3.Na/c1-3-6-9(10(11)12)7-4-5-8-13-2;/h9H,3-8H2,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyYVGHJJSEXJOKFV-UHFFFAOYSA-M
XLogP-2.03
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 5-2.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(methoxymethyl)pentanoate
CID 19753396
magnesium bis(2-propyldodecanoate)
CID 21393972
sodium (2R)-7-oxo-2-propyloctanoate
CID 87583570
magnesium bis(2-propylpentanoate)
CID 13327120
dilithium bis(2-propylpentanoate)
CID 140557398
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644
sodium 5-hydroxy-5-oxo-2-propylpentanoate
CID 159698974
2-ethylbutanoate;3-methoxypropylazanium
CID 142715460
sodium (Z)-2-hexadecyloctadec-9-enoate
CID 174999007
N-ethyl-2-(methoxymethyl)pentanamide
CID 140571323
disodium;hydrogen sulfate;octadec-9-enyl octadecanoate;2-propyloctadec-9-enoate;sulfuric acid
CID 173308590

Frequently Asked Questions

What is the IUPAC name of sodium 6-methoxy-2-propylhexanoate?
The IUPAC name of sodium 6-methoxy-2-propylhexanoate (CID 59946152) is sodium 6-methoxy-2-propylhexanoate.
What is the SMILES notation for sodium 6-methoxy-2-propylhexanoate?
The canonical SMILES for sodium 6-methoxy-2-propylhexanoate is CCCC(CCCCOC)C(=O)[O-].[Na+].
What is the InChIKey of sodium 6-methoxy-2-propylhexanoate?
The InChIKey is YVGHJJSEXJOKFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20O3.Na/c1-3-6-9(10(11)12)7-4-5-8-13-2;/h9H,3-8H2,1-2H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 6-methoxy-2-propylhexanoate?
sodium 6-methoxy-2-propylhexanoate has a molecular weight of 210.25 g/mol, XLogP of -2.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-methoxy-2-propylhexanoate is sourced from PubChem (CID 59946152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).