[3-[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate

C15H24O6S — CID 20643723

IUPAC[3-[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)OCCC(=O)OC(C)(C)CSC
InChIInChI=1S/C15H24O6S/c1-11(2)14(18)20-9-6-12(16)19-8-7-13(17)21-15(3,4)10-22-5/h1,6-10H2,2-5H3
InChIKeyIQGRLRGEIWJAJW-UHFFFAOYSA-N
MW332.42 g/mol
LogP2.11
Rot. Bonds10

About [3-[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate

[3-[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 20643723) has the molecular formula C15H24O6S and a molecular weight of 332.42 g/mol. Its IUPAC name is [3-[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID20643723
Molecular FormulaC15H24O6S
Molecular Weight332.42 g/mol
Exact Mass332.13
IUPAC Name[3-[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)OCCC(=O)OC(C)(C)CSC
InChIInChI=1S/C15H24O6S/c1-11(2)14(18)20-9-6-12(16)19-8-7-13(17)21-15(3,4)10-22-5/h1,6-10H2,2-5H3
InChIKeyIQGRLRGEIWJAJW-UHFFFAOYSA-N
XLogP2.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
2-[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropoxy]ethyl 2-methylprop-2-enoate
CID 20643741
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
[3-oxo-3-(2,2,3,5,5-pentamethylhexan-3-yloxy)propyl] 2-methylprop-2-enoate
CID 89150904
[3-[2-(dimethylamino)ethoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659289
[3-(3-ethyl-2,5,5-trimethylhexan-3-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate
CID 89150930
[3-[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659271
2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 102193315
5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 59746087
4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 140816543
2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
CID 58942580
(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate (CID 20643723) is [3-[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)OCCC(=O)OC(C)(C)CSC.
What is the InChIKey of [3-[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is IQGRLRGEIWJAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6S/c1-11(2)14(18)20-9-6-12(16)19-8-7-13(17)21-15(3,4)10-22-5/h1,6-10H2,2-5H3.
What are the key properties of [3-[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate?
[3-[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 332.42 g/mol, XLogP of 2.11, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-methyl-1-methylsulfanylpropan-2-yl)oxy-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 20643723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).