methane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate

C17H32O7S — CID 159199555

IUPACmethane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate
SMILESC.C.C=C(C)C(=O)OCC(O)COC(=O)CSCC(C)(C)C(=O)OC
InChIInChI=1S/C15H24O7S.2CH4/c1-10(2)13(18)22-7-11(16)6-21-12(17)8-23-9-15(3,4)14(19)20-5;;/h11,16H,1,6-9H2,2-5H3;2*1H4
InChIKeyKPCOBHMEMYCNQM-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.21
Rot. Bonds10

About methane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate

methane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate (PubChem CID 159199555) has the molecular formula C17H32O7S and a molecular weight of 380.50 g/mol. Its IUPAC name is methane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate
PubChem CID159199555
Molecular FormulaC17H32O7S
Molecular Weight380.50 g/mol
Exact Mass380.19
IUPAC Namemethane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate
SMILESC.C.C=C(C)C(=O)OCC(O)COC(=O)CSCC(C)(C)C(=O)OC
InChIInChI=1S/C15H24O7S.2CH4/c1-10(2)13(18)22-7-11(16)6-21-12(17)8-23-9-15(3,4)14(19)20-5;;/h11,16H,1,6-9H2,2-5H3;2*1H4
InChIKeyKPCOBHMEMYCNQM-UHFFFAOYSA-N
XLogP2.21
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate
CID 59117330
4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 89001607
(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
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
[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-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
CID 20697152
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-amino-2-methylbutanoate
CID 146532690
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
methyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 174987309
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;methane;prop-2-enamide
CID 160685557

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate?
The IUPAC name of methane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate (CID 159199555) is methane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate.
What is the SMILES notation for methane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate?
The canonical SMILES for methane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate is C.C.C=C(C)C(=O)OCC(O)COC(=O)CSCC(C)(C)C(=O)OC.
What is the InChIKey of methane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate?
The InChIKey is KPCOBHMEMYCNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O7S.2CH4/c1-10(2)13(18)22-7-11(16)6-21-12(17)8-23-9-15(3,4)14(19)20-5;;/h11,16H,1,6-9H2,2-5H3;2*1H4.
What are the key properties of methane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate?
methane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate has a molecular weight of 380.50 g/mol, XLogP of 2.21, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate is sourced from PubChem (CID 159199555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).