ethyl carbonochloridate;2-methylpropanoic acid

C7H13ClO4 — CID 174736990

IUPACethyl carbonochloridate;2-methylpropanoic acid
SMILESCC(C)C(=O)O.CCOC(=O)Cl
InChIInChI=1S/C4H8O2.C3H5ClO2/c1-3(2)4(5)6;1-2-6-3(4)5/h3H,1-2H3,(H,5,6);2H2,1H3
InChIKeyFCUPYZSXCDORHJ-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.11
Rot. Bonds2

About ethyl carbonochloridate;2-methylpropanoic acid

ethyl carbonochloridate;2-methylpropanoic acid (PubChem CID 174736990) has the molecular formula C7H13ClO4 and a molecular weight of 196.63 g/mol. Its IUPAC name is ethyl carbonochloridate;2-methylpropanoic acid.

Molecular Properties

Compound Nameethyl carbonochloridate;2-methylpropanoic acid
PubChem CID174736990
Molecular FormulaC7H13ClO4
Molecular Weight196.63 g/mol
Exact Mass196.05
IUPAC Nameethyl carbonochloridate;2-methylpropanoic acid
SMILESCC(C)C(=O)O.CCOC(=O)Cl
InChIInChI=1S/C4H8O2.C3H5ClO2/c1-3(2)4(5)6;1-2-6-3(4)5/h3H,1-2H3,(H,5,6);2H2,1H3
InChIKeyFCUPYZSXCDORHJ-UHFFFAOYSA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl carbonochloridate;2-methylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl carbonochloridate;2-methylpropanoic acid?
The IUPAC name of ethyl carbonochloridate;2-methylpropanoic acid (CID 174736990) is ethyl carbonochloridate;2-methylpropanoic acid.
What is the SMILES notation for ethyl carbonochloridate;2-methylpropanoic acid?
The canonical SMILES for ethyl carbonochloridate;2-methylpropanoic acid is CC(C)C(=O)O.CCOC(=O)Cl.
What is the InChIKey of ethyl carbonochloridate;2-methylpropanoic acid?
The InChIKey is FCUPYZSXCDORHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C3H5ClO2/c1-3(2)4(5)6;1-2-6-3(4)5/h3H,1-2H3,(H,5,6);2H2,1H3.
What are the key properties of ethyl carbonochloridate;2-methylpropanoic acid?
ethyl carbonochloridate;2-methylpropanoic acid has a molecular weight of 196.63 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbonochloridate;2-methylpropanoic acid is sourced from PubChem (CID 174736990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).