sodium 2-butoxypropanoate

C7H13NaO3 — CID 141029680

IUPACsodium 2-butoxypropanoate
SMILESCCCCOC(C)C(=O)[O-].[Na+]
InChIInChI=1S/C7H14O3.Na/c1-3-4-5-10-6(2)7(8)9;/h6H,3-5H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKeyAPBHMCVSIHXGID-UHFFFAOYSA-M
MW168.17 g/mol
LogP-3.05
Rot. Bonds5

About sodium 2-butoxypropanoate

sodium 2-butoxypropanoate (PubChem CID 141029680) has the molecular formula C7H13NaO3 and a molecular weight of 168.17 g/mol. Its IUPAC name is sodium 2-butoxypropanoate.

Molecular Properties

Compound Namesodium 2-butoxypropanoate
PubChem CID141029680
Molecular FormulaC7H13NaO3
Molecular Weight168.17 g/mol
Exact Mass168.08
IUPAC Namesodium 2-butoxypropanoate
SMILESCCCCOC(C)C(=O)[O-].[Na+]
InChIInChI=1S/C7H14O3.Na/c1-3-4-5-10-6(2)7(8)9;/h6H,3-5H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKeyAPBHMCVSIHXGID-UHFFFAOYSA-M
XLogP-3.05
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 5-3.05
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

potassium 2-(1-butoxyethoxy)propanoate
CID 23687851
sodium 2-ethoxypropanoate
CID 141029681
2-(2-hydroxyethoxy)propanoate
CID 19884519
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
3-pentoxybutan-2-one
CID 43801294
2-pentoxypropanamide
CID 62900296
(2S)-2-heptoxypropanoic acid
CID 22301798
tetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+)
CID 160561053
2-butoxy-2-diethoxyphosphorylacetate
CID 22557681
(2S)-2-butoxy-N-methoxy-N-methylpropanamide
CID 172508606
ethyl 2-nonoxypropanoate
CID 88680880
1-propan-2-yloxybutane;zirconium
CID 174617524

Frequently Asked Questions

What is the IUPAC name of sodium 2-butoxypropanoate?
The IUPAC name of sodium 2-butoxypropanoate (CID 141029680) is sodium 2-butoxypropanoate.
What is the SMILES notation for sodium 2-butoxypropanoate?
The canonical SMILES for sodium 2-butoxypropanoate is CCCCOC(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-butoxypropanoate?
The InChIKey is APBHMCVSIHXGID-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O3.Na/c1-3-4-5-10-6(2)7(8)9;/h6H,3-5H2,1-2H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 2-butoxypropanoate?
sodium 2-butoxypropanoate has a molecular weight of 168.17 g/mol, XLogP of -3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-butoxypropanoate is sourced from PubChem (CID 141029680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).