2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid

C16H30O4S — CID 157049579

IUPAC2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid
SMILESCCCCOC(=O)C(S)C(CCCC)(CCCC)C(=O)O
InChIInChI=1S/C16H30O4S/c1-4-7-10-16(15(18)19,11-8-5-2)13(21)14(17)20-12-9-6-3/h13,21H,4-12H2,1-3H3,(H,18,19)
InChIKeyUYWFMOSFQQEXFO-UHFFFAOYSA-N
MW318.48 g/mol
LogP4.08
Rot. Bonds12

About 2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid

2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid (PubChem CID 157049579) has the molecular formula C16H30O4S and a molecular weight of 318.48 g/mol. Its IUPAC name is 2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid.

Molecular Properties

Compound Name2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid
PubChem CID157049579
Molecular FormulaC16H30O4S
Molecular Weight318.48 g/mol
Exact Mass318.19
IUPAC Name2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid
SMILESCCCCOC(=O)C(S)C(CCCC)(CCCC)C(=O)O
InChIInChI=1S/C16H30O4S/c1-4-7-10-16(15(18)19,11-8-5-2)13(21)14(17)20-12-9-6-3/h13,21H,4-12H2,1-3H3,(H,18,19)
InChIKeyUYWFMOSFQQEXFO-UHFFFAOYSA-N
XLogP4.08
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

butyl 2-butyl-2-propan-2-ylhexanoate
CID 175170157
butyl 2-methylpropanoate;2,2-dimethylhexanoic acid
CID 158280727
2-(aminomethyl)-2-propan-2-ylhexanoic acid
CID 106488461
2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid
CID 23347738
butyl 2-(diaminomethylideneamino)-2-sulfanylacetate
CID 174969222
calcium;butyl hydrogen carbonate;hydride
CID 173385932
butyl hydrogen carbonate
CID 157271096
dibutyl 2-butyl-2-propan-2-ylpropanedioate
CID 57179472
2-(1-bromoethyl)-2-ethylhexanoic acid
CID 174300584
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
butyl 2-acetyl-3-oxobutanoate
CID 4571459
2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid
CID 154631851

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid?
The IUPAC name of 2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid (CID 157049579) is 2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid.
What is the SMILES notation for 2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid?
The canonical SMILES for 2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid is CCCCOC(=O)C(S)C(CCCC)(CCCC)C(=O)O.
What is the InChIKey of 2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid?
The InChIKey is UYWFMOSFQQEXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4S/c1-4-7-10-16(15(18)19,11-8-5-2)13(21)14(17)20-12-9-6-3/h13,21H,4-12H2,1-3H3,(H,18,19).
What are the key properties of 2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid?
2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid has a molecular weight of 318.48 g/mol, XLogP of 4.08, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid is sourced from PubChem (CID 157049579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).