3-oxo-3-tetradecylsulfanyloxypropanoic acid

C17H32O4S — CID 139775298

IUPAC3-oxo-3-tetradecylsulfanyloxypropanoic acid
SMILESCCCCCCCCCCCCCCSOC(=O)CC(=O)O
InChIInChI=1S/C17H32O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-21-17(20)15-16(18)19/h2-15H2,1H3,(H,18,19)
InChIKeyLACZDKSBYRVTLJ-UHFFFAOYSA-N
MW332.51 g/mol
LogP5.35
Rot. Bonds16

About 3-oxo-3-tetradecylsulfanyloxypropanoic acid

3-oxo-3-tetradecylsulfanyloxypropanoic acid (PubChem CID 139775298) has the molecular formula C17H32O4S and a molecular weight of 332.51 g/mol. Its IUPAC name is 3-oxo-3-tetradecylsulfanyloxypropanoic acid.

Molecular Properties

Compound Name3-oxo-3-tetradecylsulfanyloxypropanoic acid
PubChem CID139775298
Molecular FormulaC17H32O4S
Molecular Weight332.51 g/mol
Exact Mass332.20
IUPAC Name3-oxo-3-tetradecylsulfanyloxypropanoic acid
SMILESCCCCCCCCCCCCCCSOC(=O)CC(=O)O
InChIInChI=1S/C17H32O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-21-17(20)15-16(18)19/h2-15H2,1H3,(H,18,19)
InChIKeyLACZDKSBYRVTLJ-UHFFFAOYSA-N
XLogP5.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

triacontylsulfanyl propanoate
CID 87702124
octylsulfanyl hydrogen carbonate
CID 19986890
3-[2,2-bis(dodecylsulfanyl)ethoxy]-3-oxopropanoic acid
CID 141324926
6,6,6-trifluorohexylsulfanyl hexanoate
CID 162541325
dodecylsulfanylcarbamic acid
CID 88625409
N-heptylsulfanylethanamine
CID 167262676
N-undecylsulfanylethanamine
CID 21248622
calcium;3-hexoxy-3-oxopropanoic acid;hydride
CID 174967959
calcium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174967752
lithium;sodium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174968836
N-propylsulfanylnonan-1-amine
CID 150399571
3-butoxy-3-oxopropanoic acid
CID 21201188

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-tetradecylsulfanyloxypropanoic acid?
The IUPAC name of 3-oxo-3-tetradecylsulfanyloxypropanoic acid (CID 139775298) is 3-oxo-3-tetradecylsulfanyloxypropanoic acid.
What is the SMILES notation for 3-oxo-3-tetradecylsulfanyloxypropanoic acid?
The canonical SMILES for 3-oxo-3-tetradecylsulfanyloxypropanoic acid is CCCCCCCCCCCCCCSOC(=O)CC(=O)O.
What is the InChIKey of 3-oxo-3-tetradecylsulfanyloxypropanoic acid?
The InChIKey is LACZDKSBYRVTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-21-17(20)15-16(18)19/h2-15H2,1H3,(H,18,19).
What are the key properties of 3-oxo-3-tetradecylsulfanyloxypropanoic acid?
3-oxo-3-tetradecylsulfanyloxypropanoic acid has a molecular weight of 332.51 g/mol, XLogP of 5.35, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-tetradecylsulfanyloxypropanoic acid is sourced from PubChem (CID 139775298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).