hex-3-enyl 3-oxo-4-propylsulfanylbutanoate

C13H22O3S — CID 54232258

IUPAChex-3-enyl 3-oxo-4-propylsulfanylbutanoate
SMILESCCC=CCCOC(=O)CC(=O)CSCCC
InChIInChI=1S/C13H22O3S/c1-3-5-6-7-8-16-13(15)10-12(14)11-17-9-4-2/h5-6H,3-4,7-11H2,1-2H3
InChIKeyQKCJLWYYDPNGCK-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.99
Rot. Bonds10

About hex-3-enyl 3-oxo-4-propylsulfanylbutanoate

hex-3-enyl 3-oxo-4-propylsulfanylbutanoate (PubChem CID 54232258) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is hex-3-enyl 3-oxo-4-propylsulfanylbutanoate.

Molecular Properties

Compound Namehex-3-enyl 3-oxo-4-propylsulfanylbutanoate
PubChem CID54232258
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Namehex-3-enyl 3-oxo-4-propylsulfanylbutanoate
SMILESCCC=CCCOC(=O)CC(=O)CSCCC
InChIInChI=1S/C13H22O3S/c1-3-5-6-7-8-16-13(15)10-12(14)11-17-9-4-2/h5-6H,3-4,7-11H2,1-2H3
InChIKeyQKCJLWYYDPNGCK-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.99
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis(hex-3-enyl) propanedioate
CID 54313444
[(E)-hex-3-enyl] 3-oxobutanoate
CID 6365957
hex-3-enyl 3-propylsulfanylbutanoate
CID 54191495
nona-3,6-dienyl butanoate
CID 175586179
1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697922
hex-3-enyl nonanoate
CID 86233547
[(Z)-hex-3-enyl] octanoate
CID 5352267
butanoic acid;[(Z)-hex-3-enyl] butanoate
CID 87303713
1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697886
4-O-[(Z)-hex-3-enyl] 1-O-nonyl butanedioate
CID 91697895
6-O-[(E)-hex-3-enyl] 1-O-tridecyl hexanedioate
CID 91697998
[(E)-hex-3-enyl] carbonochloridate
CID 13308511

Frequently Asked Questions

What is the IUPAC name of hex-3-enyl 3-oxo-4-propylsulfanylbutanoate?
The IUPAC name of hex-3-enyl 3-oxo-4-propylsulfanylbutanoate (CID 54232258) is hex-3-enyl 3-oxo-4-propylsulfanylbutanoate.
What is the SMILES notation for hex-3-enyl 3-oxo-4-propylsulfanylbutanoate?
The canonical SMILES for hex-3-enyl 3-oxo-4-propylsulfanylbutanoate is CCC=CCCOC(=O)CC(=O)CSCCC.
What is the InChIKey of hex-3-enyl 3-oxo-4-propylsulfanylbutanoate?
The InChIKey is QKCJLWYYDPNGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-3-5-6-7-8-16-13(15)10-12(14)11-17-9-4-2/h5-6H,3-4,7-11H2,1-2H3.
What are the key properties of hex-3-enyl 3-oxo-4-propylsulfanylbutanoate?
hex-3-enyl 3-oxo-4-propylsulfanylbutanoate has a molecular weight of 258.38 g/mol, XLogP of 2.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-enyl 3-oxo-4-propylsulfanylbutanoate is sourced from PubChem (CID 54232258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).