[(E)-3-octylsulfinylbut-2-enyl] acetate

C14H26O3S — CID 14821676

IUPAC[(E)-3-octylsulfinylbut-2-enyl] acetate
SMILESCCCCCCCCS(=O)/C(C)=C/COC(C)=O
InChIInChI=1S/C14H26O3S/c1-4-5-6-7-8-9-12-18(16)13(2)10-11-17-14(3)15/h10H,4-9,11-12H2,1-3H3/b13-10+
InChIKeyVPCTWJXPBOJOIC-JLHYYAGUSA-N
MW274.43 g/mol
LogP3.56
Rot. Bonds10

About [(E)-3-octylsulfinylbut-2-enyl] acetate

[(E)-3-octylsulfinylbut-2-enyl] acetate (PubChem CID 14821676) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is [(E)-3-octylsulfinylbut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-octylsulfinylbut-2-enyl] acetate
PubChem CID14821676
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name[(E)-3-octylsulfinylbut-2-enyl] acetate
SMILESCCCCCCCCS(=O)/C(C)=C/COC(C)=O
InChIInChI=1S/C14H26O3S/c1-4-5-6-7-8-9-12-18(16)13(2)10-11-17-14(3)15/h10H,4-9,11-12H2,1-3H3/b13-10+
InChIKeyVPCTWJXPBOJOIC-JLHYYAGUSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-octylsulfinylbut-2-enyl acetate
CID 57319580
[(E)-3-methylundec-2-enyl] acetate
CID 161431126
[(E)-3-fluoro-3-hexylsulfinylprop-2-enyl] butanoate
CID 14821671
[(E)-3-(acetyloxymethyl)dec-2-enyl] acetate
CID 11086836
1-(3-fluoro-3-hexylsulfinylprop-2-enoxy)propan-2-one
CID 173393244
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
[(2E,8Z)-tetradeca-2,8-dienyl] acetate
CID 177398223
octane;propyl acetate
CID 174786724
ethyl acetate;decakis(hexane)
CID 173035239
ethyl acetate;(hexane)
CID 173056685

Frequently Asked Questions

What is the IUPAC name of [(E)-3-octylsulfinylbut-2-enyl] acetate?
The IUPAC name of [(E)-3-octylsulfinylbut-2-enyl] acetate (CID 14821676) is [(E)-3-octylsulfinylbut-2-enyl] acetate.
What is the SMILES notation for [(E)-3-octylsulfinylbut-2-enyl] acetate?
The canonical SMILES for [(E)-3-octylsulfinylbut-2-enyl] acetate is CCCCCCCCS(=O)/C(C)=C/COC(C)=O.
What is the InChIKey of [(E)-3-octylsulfinylbut-2-enyl] acetate?
The InChIKey is VPCTWJXPBOJOIC-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H26O3S/c1-4-5-6-7-8-9-12-18(16)13(2)10-11-17-14(3)15/h10H,4-9,11-12H2,1-3H3/b13-10+.
What are the key properties of [(E)-3-octylsulfinylbut-2-enyl] acetate?
[(E)-3-octylsulfinylbut-2-enyl] acetate has a molecular weight of 274.43 g/mol, XLogP of 3.56, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-octylsulfinylbut-2-enyl] acetate is sourced from PubChem (CID 14821676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).