2-dodecylsulfanylethyl 3-oxobutanoate

C18H34O3S — CID 54305342

IUPAC2-dodecylsulfanylethyl 3-oxobutanoate
SMILESCCCCCCCCCCCCSCCOC(=O)CC(C)=O
InChIInChI=1S/C18H34O3S/c1-3-4-5-6-7-8-9-10-11-12-14-22-15-13-21-18(20)16-17(2)19/h3-16H2,1-2H3
InChIKeySHCDYOYWMNJISU-UHFFFAOYSA-N
MW330.53 g/mol
LogP5.16
Rot. Bonds16

About 2-dodecylsulfanylethyl 3-oxobutanoate

2-dodecylsulfanylethyl 3-oxobutanoate (PubChem CID 54305342) has the molecular formula C18H34O3S and a molecular weight of 330.53 g/mol. Its IUPAC name is 2-dodecylsulfanylethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-dodecylsulfanylethyl 3-oxobutanoate
PubChem CID54305342
Molecular FormulaC18H34O3S
Molecular Weight330.53 g/mol
Exact Mass330.22
IUPAC Name2-dodecylsulfanylethyl 3-oxobutanoate
SMILESCCCCCCCCCCCCSCCOC(=O)CC(C)=O
InChIInChI=1S/C18H34O3S/c1-3-4-5-6-7-8-9-10-11-12-14-22-15-13-21-18(20)16-17(2)19/h3-16H2,1-2H3
InChIKeySHCDYOYWMNJISU-UHFFFAOYSA-N
XLogP5.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfanylethyl 3-oxobutanoate?
The IUPAC name of 2-dodecylsulfanylethyl 3-oxobutanoate (CID 54305342) is 2-dodecylsulfanylethyl 3-oxobutanoate.
What is the SMILES notation for 2-dodecylsulfanylethyl 3-oxobutanoate?
The canonical SMILES for 2-dodecylsulfanylethyl 3-oxobutanoate is CCCCCCCCCCCCSCCOC(=O)CC(C)=O.
What is the InChIKey of 2-dodecylsulfanylethyl 3-oxobutanoate?
The InChIKey is SHCDYOYWMNJISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3S/c1-3-4-5-6-7-8-9-10-11-12-14-22-15-13-21-18(20)16-17(2)19/h3-16H2,1-2H3.
What are the key properties of 2-dodecylsulfanylethyl 3-oxobutanoate?
2-dodecylsulfanylethyl 3-oxobutanoate has a molecular weight of 330.53 g/mol, XLogP of 5.16, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanylethyl 3-oxobutanoate is sourced from PubChem (CID 54305342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).