2-prop-2-enoxyethyl 3-(3-ethoxy-3-oxopropyl)sulfanyl-2-methylpropanoate

C14H24O5S — CID 138459950

IUPAC2-prop-2-enoxyethyl 3-(3-ethoxy-3-oxopropyl)sulfanyl-2-methylpropanoate
SMILESC=CCOCCOC(=O)C(C)CSCCC(=O)OCC
InChIInChI=1S/C14H24O5S/c1-4-7-17-8-9-19-14(16)12(3)11-20-10-6-13(15)18-5-2/h4,12H,1,5-11H2,2-3H3
InChIKeyQHGUBVJPFXABOM-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.05
Rot. Bonds12

About 2-prop-2-enoxyethyl 3-(3-ethoxy-3-oxopropyl)sulfanyl-2-methylpropanoate

2-prop-2-enoxyethyl 3-(3-ethoxy-3-oxopropyl)sulfanyl-2-methylpropanoate (PubChem CID 138459950) has the molecular formula C14H24O5S and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-prop-2-enoxyethyl 3-(3-ethoxy-3-oxopropyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Name2-prop-2-enoxyethyl 3-(3-ethoxy-3-oxopropyl)sulfanyl-2-methylpropanoate
PubChem CID138459950
Molecular FormulaC14H24O5S
Molecular Weight304.41 g/mol
Exact Mass304.13
IUPAC Name2-prop-2-enoxyethyl 3-(3-ethoxy-3-oxopropyl)sulfanyl-2-methylpropanoate
SMILESC=CCOCCOC(=O)C(C)CSCCC(=O)OCC
InChIInChI=1S/C14H24O5S/c1-4-7-17-8-9-19-14(16)12(3)11-20-10-6-13(15)18-5-2/h4,12H,1,5-11H2,2-3H3
InChIKeyQHGUBVJPFXABOM-UHFFFAOYSA-N
XLogP2.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-prop-2-enoxyethyl 3-(3-ethoxy-3-oxopropyl)sulfanyl-2-methylpropanoate 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

ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182
ethyl 3-(3-methoxypropylsulfanyl)-2-methylpropanoate
CID 63856088
2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate
CID 59422685
2-[3-[2-[bis[2-[bis[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethyl]amino]ethyl-[3-[2-(3-hexylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-hexylsulfanyl-2-methylpropanoate
CID 169068855
ethyl 4-oxo-4-prop-2-enylperoxybutanoate
CID 159924805
methyl 3-but-3-enylsulfanyl-2-methylpropanoate
CID 64722738
[3-[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxy]-2,2-bis[3-(2-hydroxy-3-prop-2-enoxypropyl)sulfanylpropanoyloxymethyl]propyl] 3-(2-hydroxy-3-prop-2-enoxypropoxy)propanoate
CID 146252012
ethyl 3-but-3-enoxypropanoate
CID 43174166
ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate
CID 118267091
2-prop-2-enoxyethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 122155518
ethyl 3-(difluoromethylsulfanyl)propanoate
CID 175669295
ethyl hept-6-enoate
CID 560341

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoxyethyl 3-(3-ethoxy-3-oxopropyl)sulfanyl-2-methylpropanoate?
The IUPAC name of 2-prop-2-enoxyethyl 3-(3-ethoxy-3-oxopropyl)sulfanyl-2-methylpropanoate (CID 138459950) is 2-prop-2-enoxyethyl 3-(3-ethoxy-3-oxopropyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for 2-prop-2-enoxyethyl 3-(3-ethoxy-3-oxopropyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for 2-prop-2-enoxyethyl 3-(3-ethoxy-3-oxopropyl)sulfanyl-2-methylpropanoate is C=CCOCCOC(=O)C(C)CSCCC(=O)OCC.
What is the InChIKey of 2-prop-2-enoxyethyl 3-(3-ethoxy-3-oxopropyl)sulfanyl-2-methylpropanoate?
The InChIKey is QHGUBVJPFXABOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5S/c1-4-7-17-8-9-19-14(16)12(3)11-20-10-6-13(15)18-5-2/h4,12H,1,5-11H2,2-3H3.
What are the key properties of 2-prop-2-enoxyethyl 3-(3-ethoxy-3-oxopropyl)sulfanyl-2-methylpropanoate?
2-prop-2-enoxyethyl 3-(3-ethoxy-3-oxopropyl)sulfanyl-2-methylpropanoate has a molecular weight of 304.41 g/mol, XLogP of 2.05, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoxyethyl 3-(3-ethoxy-3-oxopropyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 138459950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).