[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate

C15H26O5S — CID 155346560

IUPAC[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(C)CSC(C)(C)C
InChIInChI=1S/C15H26O5S/c1-10(2)13(17)19-7-12(16)8-20-14(18)11(3)9-21-15(4,5)6/h11-12,16H,1,7-9H2,2-6H3
InChIKeyQZXRRHBLSZIMNE-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.18
Rot. Bonds8

About [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate (PubChem CID 155346560) has the molecular formula C15H26O5S and a molecular weight of 318.44 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate
PubChem CID155346560
Molecular FormulaC15H26O5S
Molecular Weight318.44 g/mol
Exact Mass318.15
IUPAC Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(C)CSC(C)(C)C
InChIInChI=1S/C15H26O5S/c1-10(2)13(17)19-7-12(16)8-20-14(18)11(3)9-21-15(4,5)6/h11-12,16H,1,7-9H2,2-6H3
InChIKeyQZXRRHBLSZIMNE-UHFFFAOYSA-N
XLogP2.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate
CID 90322710
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
methanidyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2-methylpropanoate;rutherfordium
CID 59108108
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
CID 20697152
tert-butylsulfanylmethyl 2-methylprop-2-enoate
CID 58422203
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate
CID 146474080
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-amino-2-methylbutanoate
CID 146532690
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
[3-[2-(butan-2-ylamino)propanoyloxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139382686
[amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium
CID 20727766

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate?
The IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate (CID 155346560) is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate.
What is the SMILES notation for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate?
The canonical SMILES for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate is C=C(C)C(=O)OCC(O)COC(=O)C(C)CSC(C)(C)C.
What is the InChIKey of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate?
The InChIKey is QZXRRHBLSZIMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5S/c1-10(2)13(17)19-7-12(16)8-20-14(18)11(3)9-21-15(4,5)6/h11-12,16H,1,7-9H2,2-6H3.
What are the key properties of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate?
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate has a molecular weight of 318.44 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 155346560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).