ethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate

C19H31ClO11 — CID 91446928

IUPACethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate
SMILESCCOC(=O)C(C)COC(=O)Cl.CCOC(=O)C(C)COC(=O)OC(C)C(=O)OCC
InChIInChI=1S/C12H20O7.C7H11ClO4/c1-5-16-10(13)8(3)7-18-12(15)19-9(4)11(14)17-6-2;1-3-11-6(9)5(2)4-12-7(8)10/h8-9H,5-7H2,1-4H3;5H,3-4H2,1-2H3
InChIKeyKGKBDZOUPAKUHW-UHFFFAOYSA-N
MW470.90 g/mol
LogP2.85
Rot. Bonds11

About ethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate

ethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate (PubChem CID 91446928) has the molecular formula C19H31ClO11 and a molecular weight of 470.90 g/mol. Its IUPAC name is ethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate
PubChem CID91446928
Molecular FormulaC19H31ClO11
Molecular Weight470.90 g/mol
Exact Mass470.16
IUPAC Nameethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate
SMILESCCOC(=O)C(C)COC(=O)Cl.CCOC(=O)C(C)COC(=O)OC(C)C(=O)OCC
InChIInChI=1S/C12H20O7.C7H11ClO4/c1-5-16-10(13)8(3)7-18-12(15)19-9(4)11(14)17-6-2;1-3-11-6(9)5(2)4-12-7(8)10/h8-9H,5-7H2,1-4H3;5H,3-4H2,1-2H3
InChIKeyKGKBDZOUPAKUHW-UHFFFAOYSA-N
XLogP2.85
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.90
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-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 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate;ethyl 2-hydroxypropanoate
CID 91217463
ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate
CID 58928740
ethyl 2-methoxycarbonyloxypropanoate
CID 14620012
ethyl 3-butanoyloxy-2-methylpropanoate
CID 174484909
[1-(1-ethoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 85434603
(1-ethoxy-1-oxopropan-2-yl) 2-ethylbutanoate
CID 88565350
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
ethyl 3-(diethylcarbamoyloxy)-2-methylpropanoate
CID 122517581
ethyl 5-chloro-2-methyl-5-oxopentanoate
CID 13065957
ethyl (2S)-3-acetamido-2-methylpropanoate
CID 15606037
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl 3-(ethoxyamino)-2-methylpropanoate
CID 64974924

Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate?
The IUPAC name of ethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate (CID 91446928) is ethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate.
What is the SMILES notation for ethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate?
The canonical SMILES for ethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate is CCOC(=O)C(C)COC(=O)Cl.CCOC(=O)C(C)COC(=O)OC(C)C(=O)OCC.
What is the InChIKey of ethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate?
The InChIKey is KGKBDZOUPAKUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7.C7H11ClO4/c1-5-16-10(13)8(3)7-18-12(15)19-9(4)11(14)17-6-2;1-3-11-6(9)5(2)4-12-7(8)10/h8-9H,5-7H2,1-4H3;5H,3-4H2,1-2H3.
What are the key properties of ethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate?
ethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate has a molecular weight of 470.90 g/mol, XLogP of 2.85, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-carbonochloridoyloxy-2-methylpropanoate;ethyl 3-(1-ethoxy-1-oxopropan-2-yl)oxycarbonyloxy-2-methylpropanoate is sourced from PubChem (CID 91446928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).