sodium 4-butoxycarbonyl-2-ethylhexanoate

C13H23NaO4 — CID 59938990

IUPACsodium 4-butoxycarbonyl-2-ethylhexanoate
SMILESCCCCOC(=O)C(CC)CC(CC)C(=O)[O-].[Na+]
InChIInChI=1S/C13H24O4.Na/c1-4-7-8-17-13(16)11(6-3)9-10(5-2)12(14)15;/h10-11H,4-9H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKeyVPOIDIFZBXYWKM-UHFFFAOYSA-M
MW266.31 g/mol
LogP-1.47
Rot. Bonds9

About sodium 4-butoxycarbonyl-2-ethylhexanoate

sodium 4-butoxycarbonyl-2-ethylhexanoate (PubChem CID 59938990) has the molecular formula C13H23NaO4 and a molecular weight of 266.31 g/mol. Its IUPAC name is sodium 4-butoxycarbonyl-2-ethylhexanoate.

Molecular Properties

Compound Namesodium 4-butoxycarbonyl-2-ethylhexanoate
PubChem CID59938990
Molecular FormulaC13H23NaO4
Molecular Weight266.31 g/mol
Exact Mass266.15
IUPAC Namesodium 4-butoxycarbonyl-2-ethylhexanoate
SMILESCCCCOC(=O)C(CC)CC(CC)C(=O)[O-].[Na+]
InChIInChI=1S/C13H24O4.Na/c1-4-7-8-17-13(16)11(6-3)9-10(5-2)12(14)15;/h10-11H,4-9H2,1-3H3,(H,14,15);/q;+1/p-1
InChIKeyVPOIDIFZBXYWKM-UHFFFAOYSA-M
XLogP-1.47
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 5-1.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
sodium 2-(1-carboxypropyl)-4-heptoxycarbonylhexanoate
CID 23557978
7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate
CID 23528127
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
icosyl 2-ethylbutanoate
CID 91709792
nonadecyl 2-ethylbutanoate
CID 91709791
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302
butyl 2-(methylaminomethyl)butanoate
CID 174762304
butyl 2-butylhexanoate;stannane
CID 172996715
sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate
CID 23679091
hexadecyl 2-ethyldecanoate
CID 22665192
decyl 2-ethyldecanoate
CID 22665194

Frequently Asked Questions

What is the IUPAC name of sodium 4-butoxycarbonyl-2-ethylhexanoate?
The IUPAC name of sodium 4-butoxycarbonyl-2-ethylhexanoate (CID 59938990) is sodium 4-butoxycarbonyl-2-ethylhexanoate.
What is the SMILES notation for sodium 4-butoxycarbonyl-2-ethylhexanoate?
The canonical SMILES for sodium 4-butoxycarbonyl-2-ethylhexanoate is CCCCOC(=O)C(CC)CC(CC)C(=O)[O-].[Na+].
What is the InChIKey of sodium 4-butoxycarbonyl-2-ethylhexanoate?
The InChIKey is VPOIDIFZBXYWKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24O4.Na/c1-4-7-8-17-13(16)11(6-3)9-10(5-2)12(14)15;/h10-11H,4-9H2,1-3H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 4-butoxycarbonyl-2-ethylhexanoate?
sodium 4-butoxycarbonyl-2-ethylhexanoate has a molecular weight of 266.31 g/mol, XLogP of -1.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-butoxycarbonyl-2-ethylhexanoate is sourced from PubChem (CID 59938990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).