sodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate

C14H27NaO7S — CID 88653422

IUPACsodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate
SMILESCCCCCC(CC)CC.O=C([O-])CCC(=O)OS(=O)(=O)O.[Na+]
InChIInChI=1S/C10H22.C4H6O7S.Na/c1-4-7-8-9-10(5-2)6-3;5-3(6)1-2-4(7)11-12(8,9)10;/h10H,4-9H2,1-3H3;1-2H2,(H,5,6)(H,8,9,10);/q;;+1/p-1
InChIKeyAACRIPGSHHXAPW-UHFFFAOYSA-M
MW362.42 g/mol
LogP-1.13
Rot. Bonds10

About sodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate

sodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate (PubChem CID 88653422) has the molecular formula C14H27NaO7S and a molecular weight of 362.42 g/mol. Its IUPAC name is sodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate.

Molecular Properties

Compound Namesodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate
PubChem CID88653422
Molecular FormulaC14H27NaO7S
Molecular Weight362.42 g/mol
Exact Mass362.14
IUPAC Namesodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate
SMILESCCCCCC(CC)CC.O=C([O-])CCC(=O)OS(=O)(=O)O.[Na+]
InChIInChI=1S/C10H22.C4H6O7S.Na/c1-4-7-8-9-10(5-2)6-3;5-3(6)1-2-4(7)11-12(8,9)10;/h10H,4-9H2,1-3H3;1-2H2,(H,5,6)(H,8,9,10);/q;;+1/p-1
InChIKeyAACRIPGSHHXAPW-UHFFFAOYSA-M
XLogP-1.13
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-O-octan-3-yl 4-O-sulfo butanedioate
CID 159094394
sodium 4-octan-3-yloxy-4-oxobutanoate
CID 23707009
sodium 9-ethyloctadecanoate
CID 23382374
sodium 4-oxo-4-tridecylsulfonyloxybutanoate
CID 174263731
sodium;2-(methylamino)acetate;sulfo dodecanoate
CID 175707904
12-ethyltetradecane-6,7-dione
CID 87921559
disodium;hydride;4-O-sulfo 1-O-tridecyl butanedioate
CID 173122737
calcium;hydride;sulfo octadecanoate
CID 173018133
dodecanoic acid;4-oxo-4-sulfooxybutanoic acid
CID 159609759
4-O-sulfo 1-O-tridecyl butanedioate
CID 87626037
2-ethyldodecyl 3-sulfooxypropanoate
CID 18955018
disodium bis((4-octadecan-9-yloxy-4-oxobutanoyl) sulfate)
CID 173413332

Frequently Asked Questions

What is the IUPAC name of sodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate?
The IUPAC name of sodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate (CID 88653422) is sodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate.
What is the SMILES notation for sodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate?
The canonical SMILES for sodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate is CCCCCC(CC)CC.O=C([O-])CCC(=O)OS(=O)(=O)O.[Na+].
What is the InChIKey of sodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate?
The InChIKey is AACRIPGSHHXAPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22.C4H6O7S.Na/c1-4-7-8-9-10(5-2)6-3;5-3(6)1-2-4(7)11-12(8,9)10;/h10H,4-9H2,1-3H3;1-2H2,(H,5,6)(H,8,9,10);/q;;+1/p-1.
What are the key properties of sodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate?
sodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate has a molecular weight of 362.42 g/mol, XLogP of -1.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-ethyloctane;4-oxo-4-sulfooxybutanoate is sourced from PubChem (CID 88653422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).