1-carbonochloridoyloxyethyl 2-methylpropanoate

C7H11ClO4 — CID 19067199

IUPAC1-carbonochloridoyloxyethyl 2-methylpropanoate
SMILESCC(OC(=O)Cl)OC(=O)C(C)C
InChIInChI=1S/C7H11ClO4/c1-4(2)6(9)11-5(3)12-7(8)10/h4-5H,1-3H3
InChIKeyBALIJYGAQGNGDK-UHFFFAOYSA-N
MW194.61 g/mol
LogP1.91
Rot. Bonds3

About 1-carbonochloridoyloxyethyl 2-methylpropanoate

1-carbonochloridoyloxyethyl 2-methylpropanoate (PubChem CID 19067199) has the molecular formula C7H11ClO4 and a molecular weight of 194.61 g/mol. Its IUPAC name is 1-carbonochloridoyloxyethyl 2-methylpropanoate.

Molecular Properties

Compound Name1-carbonochloridoyloxyethyl 2-methylpropanoate
PubChem CID19067199
Molecular FormulaC7H11ClO4
Molecular Weight194.61 g/mol
Exact Mass194.03
IUPAC Name1-carbonochloridoyloxyethyl 2-methylpropanoate
SMILESCC(OC(=O)Cl)OC(=O)C(C)C
InChIInChI=1S/C7H11ClO4/c1-4(2)6(9)11-5(3)12-7(8)10/h4-5H,1-3H3
InChIKeyBALIJYGAQGNGDK-UHFFFAOYSA-N
XLogP1.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.61
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-carbonochloridoyloxyethyl prop-2-enoate
CID 56990003
methane;1-propanoyloxyethyl 2-methylpropanoate
CID 161244899
propan-2-yl carbonochloridate
CID 7917
[(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate
CID 173005984
methyl-[1-(2-methylpropanoyloxy)ethoxy]phosphinic acid
CID 159625689
3-methylbutan-2-yl carbonochloridate
CID 12601448
1-(2-iodopropanoyloxy)ethyl 2-iodopropanoate
CID 87483119
1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate
CID 171426062
[(2S,3R)-3-chlorobutan-2-yl] carbonochloridate
CID 130632234
[(1R)-1-(2,6-difluorophenoxy)carbonyloxyethyl] 2-methylpropanoate
CID 86299635
[(1S)-1-(3,6-dioxoheptan-2-ylsulfanylcarbonyloxy)ethyl] 2-methylpropanoate
CID 157484951
1-(2-methylprop-2-enoxy)ethyl carbonochloridate
CID 88640384

Frequently Asked Questions

What is the IUPAC name of 1-carbonochloridoyloxyethyl 2-methylpropanoate?
The IUPAC name of 1-carbonochloridoyloxyethyl 2-methylpropanoate (CID 19067199) is 1-carbonochloridoyloxyethyl 2-methylpropanoate.
What is the SMILES notation for 1-carbonochloridoyloxyethyl 2-methylpropanoate?
The canonical SMILES for 1-carbonochloridoyloxyethyl 2-methylpropanoate is CC(OC(=O)Cl)OC(=O)C(C)C.
What is the InChIKey of 1-carbonochloridoyloxyethyl 2-methylpropanoate?
The InChIKey is BALIJYGAQGNGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO4/c1-4(2)6(9)11-5(3)12-7(8)10/h4-5H,1-3H3.
What are the key properties of 1-carbonochloridoyloxyethyl 2-methylpropanoate?
1-carbonochloridoyloxyethyl 2-methylpropanoate has a molecular weight of 194.61 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbonochloridoyloxyethyl 2-methylpropanoate is sourced from PubChem (CID 19067199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).