sodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate

C14H23NaO7S — CID 134586980

IUPACsodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate
SMILESCCC1CCCCC1(CC)OC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C14H24O7S.Na/c1-3-10-7-5-6-8-14(10,4-2)21-13(17)11(9-12(15)16)22(18,19)20;/h10-11H,3-9H2,1-2H3,(H,15,16)(H,18,19,20);/q;+1/p-1
InChIKeySDPDLFKDBMRDSU-UHFFFAOYSA-M
MW358.39 g/mol
LogP-2.32
Rot. Bonds7

About sodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate

sodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate (PubChem CID 134586980) has the molecular formula C14H23NaO7S and a molecular weight of 358.39 g/mol. Its IUPAC name is sodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate.

Molecular Properties

Compound Namesodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate
PubChem CID134586980
Molecular FormulaC14H23NaO7S
Molecular Weight358.39 g/mol
Exact Mass358.11
IUPAC Namesodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate
SMILESCCC1CCCCC1(CC)OC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C14H24O7S.Na/c1-3-10-7-5-6-8-14(10,4-2)21-13(17)11(9-12(15)16)22(18,19)20;/h10-11H,3-9H2,1-2H3,(H,15,16)(H,18,19,20);/q;+1/p-1
InChIKeySDPDLFKDBMRDSU-UHFFFAOYSA-M
XLogP-2.32
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 5-2.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,2-diethylcyclooctyl) 2-methylprop-2-enoate
CID 175495311
4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid
CID 174843506
(1,2-diethylcyclohexyl) dihydrogen phosphate
CID 67296189
bis(1,2-diethylcyclohexyl) hydrogen phosphate
CID 67296328
CID 173019638
CID 173019638
3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol
CID 103377191
potassium;sodium;2-sulfobutanedioate
CID 159603821
2-(1,2-diethylcyclohexyl)propanedioic acid
CID 69475153
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene
CID 158746745
(1-ethyl-2-fluorocyclohexyl) hydrogen sulfate
CID 87625055
2-ethyl-1-hydroxycyclopentane-1-sulfonic acid
CID 103574067
ethyl 2,4-diethyl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79298264

Frequently Asked Questions

What is the IUPAC name of sodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate?
The IUPAC name of sodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate (CID 134586980) is sodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate.
What is the SMILES notation for sodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate?
The canonical SMILES for sodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate is CCC1CCCCC1(CC)OC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate?
The InChIKey is SDPDLFKDBMRDSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H24O7S.Na/c1-3-10-7-5-6-8-14(10,4-2)21-13(17)11(9-12(15)16)22(18,19)20;/h10-11H,3-9H2,1-2H3,(H,15,16)(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate?
sodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate has a molecular weight of 358.39 g/mol, XLogP of -2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate is sourced from PubChem (CID 134586980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).