dodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate

C20H34O4S — CID 174402283

IUPACdodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate
SMILESCCCCCCCCCCCCOC(=O)C(C)=COC(=O)C(C)=CS
InChIInChI=1S/C20H34O4S/c1-4-5-6-7-8-9-10-11-12-13-14-23-19(21)17(2)15-24-20(22)18(3)16-25/h15-16,25H,4-14H2,1-3H3
InChIKeyWTZILOGDCJPWRL-UHFFFAOYSA-N
MW370.56 g/mol
LogP5.73
Rot. Bonds14

About dodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate

dodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate (PubChem CID 174402283) has the molecular formula C20H34O4S and a molecular weight of 370.56 g/mol. Its IUPAC name is dodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate.

Molecular Properties

Compound Namedodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate
PubChem CID174402283
Molecular FormulaC20H34O4S
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Namedodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate
SMILESCCCCCCCCCCCCOC(=O)C(C)=COC(=O)C(C)=CS
InChIInChI=1S/C20H34O4S/c1-4-5-6-7-8-9-10-11-12-13-14-23-19(21)17(2)15-24-20(22)18(3)16-25/h15-16,25H,4-14H2,1-3H3
InChIKeyWTZILOGDCJPWRL-UHFFFAOYSA-N
XLogP5.73
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate
CID 139632797
octyl (Z)-3-ethoxy-2-methylprop-2-enoate
CID 59895705
undecyl (E)-2-methylbut-2-enoate
CID 91701896
octadecyl 2-methyl-3-phosphonooxyprop-2-enoate
CID 54255518
heptyl 2-methylhexadec-2-enoate
CID 174820936
dodecyl 2-methylhenicos-2-enoate
CID 57172953
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
nonyl 2-methylnon-2-enoate
CID 175301846
ditridecyl oxalate
CID 18377796
hexyl 3-dimethylsilyl-2-methylprop-2-enoate
CID 174714352

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate?
The IUPAC name of dodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate (CID 174402283) is dodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate.
What is the SMILES notation for dodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate?
The canonical SMILES for dodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate is CCCCCCCCCCCCOC(=O)C(C)=COC(=O)C(C)=CS.
What is the InChIKey of dodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate?
The InChIKey is WTZILOGDCJPWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4S/c1-4-5-6-7-8-9-10-11-12-13-14-23-19(21)17(2)15-24-20(22)18(3)16-25/h15-16,25H,4-14H2,1-3H3.
What are the key properties of dodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate?
dodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate has a molecular weight of 370.56 g/mol, XLogP of 5.73, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-methyl-3-(2-methyl-3-sulfanylprop-2-enoyl)oxyprop-2-enoate is sourced from PubChem (CID 174402283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).