3-[(E)-3-butylsulfanylprop-2-enoyl]oxypropyl (E)-3-butylsulfanylprop-2-enoate

C17H28O4S2 — CID 140901807

IUPAC3-[(E)-3-butylsulfanylprop-2-enoyl]oxypropyl (E)-3-butylsulfanylprop-2-enoate
SMILESCCCCS/C=C/C(=O)OCCCOC(=O)/C=C/SCCCC
InChIInChI=1S/C17H28O4S2/c1-3-5-12-22-14-8-16(18)20-10-7-11-21-17(19)9-15-23-13-6-4-2/h8-9,14-15H,3-7,10-13H2,1-2H3/b14-8+,15-9+
InChIKeyQAWRKYYQVAIWGX-VOMDNODZSA-N
MW360.54 g/mol
LogP4.56
Rot. Bonds14

About 3-[(E)-3-butylsulfanylprop-2-enoyl]oxypropyl (E)-3-butylsulfanylprop-2-enoate

3-[(E)-3-butylsulfanylprop-2-enoyl]oxypropyl (E)-3-butylsulfanylprop-2-enoate (PubChem CID 140901807) has the molecular formula C17H28O4S2 and a molecular weight of 360.54 g/mol. Its IUPAC name is 3-[(E)-3-butylsulfanylprop-2-enoyl]oxypropyl (E)-3-butylsulfanylprop-2-enoate.

Molecular Properties

Compound Name3-[(E)-3-butylsulfanylprop-2-enoyl]oxypropyl (E)-3-butylsulfanylprop-2-enoate
PubChem CID140901807
Molecular FormulaC17H28O4S2
Molecular Weight360.54 g/mol
Exact Mass360.14
IUPAC Name3-[(E)-3-butylsulfanylprop-2-enoyl]oxypropyl (E)-3-butylsulfanylprop-2-enoate
SMILESCCCCS/C=C/C(=O)OCCCOC(=O)/C=C/SCCCC
InChIInChI=1S/C17H28O4S2/c1-3-5-12-22-14-8-16(18)20-10-7-11-21-17(19)9-15-23-13-6-4-2/h8-9,14-15H,3-7,10-13H2,1-2H3/b14-8+,15-9+
InChIKeyQAWRKYYQVAIWGX-VOMDNODZSA-N
XLogP4.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 57489595
CID 57489595
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-butylsulfanylprop-2-enoyl]oxypropyl (E)-3-butylsulfanylprop-2-enoate?
The IUPAC name of 3-[(E)-3-butylsulfanylprop-2-enoyl]oxypropyl (E)-3-butylsulfanylprop-2-enoate (CID 140901807) is 3-[(E)-3-butylsulfanylprop-2-enoyl]oxypropyl (E)-3-butylsulfanylprop-2-enoate.
What is the SMILES notation for 3-[(E)-3-butylsulfanylprop-2-enoyl]oxypropyl (E)-3-butylsulfanylprop-2-enoate?
The canonical SMILES for 3-[(E)-3-butylsulfanylprop-2-enoyl]oxypropyl (E)-3-butylsulfanylprop-2-enoate is CCCCS/C=C/C(=O)OCCCOC(=O)/C=C/SCCCC.
What is the InChIKey of 3-[(E)-3-butylsulfanylprop-2-enoyl]oxypropyl (E)-3-butylsulfanylprop-2-enoate?
The InChIKey is QAWRKYYQVAIWGX-VOMDNODZSA-N. The full InChI is InChI=1S/C17H28O4S2/c1-3-5-12-22-14-8-16(18)20-10-7-11-21-17(19)9-15-23-13-6-4-2/h8-9,14-15H,3-7,10-13H2,1-2H3/b14-8+,15-9+.
What are the key properties of 3-[(E)-3-butylsulfanylprop-2-enoyl]oxypropyl (E)-3-butylsulfanylprop-2-enoate?
3-[(E)-3-butylsulfanylprop-2-enoyl]oxypropyl (E)-3-butylsulfanylprop-2-enoate has a molecular weight of 360.54 g/mol, XLogP of 4.56, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-butylsulfanylprop-2-enoyl]oxypropyl (E)-3-butylsulfanylprop-2-enoate is sourced from PubChem (CID 140901807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).