methyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate

C14H22O6S — CID 59117330

IUPACmethyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate
SMILESC=C(C)C(=O)OCCOC(=O)CSCC(C)(C)C(=O)OC
InChIInChI=1S/C14H22O6S/c1-10(2)12(16)20-7-6-19-11(15)8-21-9-14(3,4)13(17)18-5/h1,6-9H2,2-5H3
InChIKeyGDEBGCJKEFCHPI-UHFFFAOYSA-N
MW318.39 g/mol
LogP1.58
Rot. Bonds9

About methyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate

methyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate (PubChem CID 59117330) has the molecular formula C14H22O6S and a molecular weight of 318.39 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate
PubChem CID59117330
Molecular FormulaC14H22O6S
Molecular Weight318.39 g/mol
Exact Mass318.11
IUPAC Namemethyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate
SMILESC=C(C)C(=O)OCCOC(=O)CSCC(C)(C)C(=O)OC
InChIInChI=1S/C14H22O6S/c1-10(2)12(16)20-7-6-19-11(15)8-21-9-14(3,4)13(17)18-5/h1,6-9H2,2-5H3
InChIKeyGDEBGCJKEFCHPI-UHFFFAOYSA-N
XLogP1.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate
CID 159199555
1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 19981207
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 161045438
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate
CID 131728346
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-(2-methylprop-2-enoyloxy)ethyl 2-chloro-2-methylpropanoate
CID 20815885
methyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)ethylsulfonyl]propanoate
CID 54558665
2-(3,3,3-trifluoropropanoyloxy)ethyl 2-methylprop-2-enoate
CID 87414433
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58663419
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate (CID 59117330) is methyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate is C=C(C)C(=O)OCCOC(=O)CSCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate?
The InChIKey is GDEBGCJKEFCHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S/c1-10(2)12(16)20-7-6-19-11(15)8-21-9-14(3,4)13(17)18-5/h1,6-9H2,2-5H3.
What are the key properties of methyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate?
methyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate has a molecular weight of 318.39 g/mol, XLogP of 1.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 59117330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).