acetic acid;2-methylpropyl carbonochloridate

C7H13ClO4 — CID 90713933

IUPACacetic acid;2-methylpropyl carbonochloridate
SMILESCC(=O)O.CC(C)COC(=O)Cl
InChIInChI=1S/C5H9ClO2.C2H4O2/c1-4(2)3-8-5(6)7;1-2(3)4/h4H,3H2,1-2H3;1H3,(H,3,4)
InChIKeyJGCCYQPEGUJCLW-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.11
Rot. Bonds2

About acetic acid;2-methylpropyl carbonochloridate

acetic acid;2-methylpropyl carbonochloridate (PubChem CID 90713933) has the molecular formula C7H13ClO4 and a molecular weight of 196.63 g/mol. Its IUPAC name is acetic acid;2-methylpropyl carbonochloridate.

Molecular Properties

Compound Nameacetic acid;2-methylpropyl carbonochloridate
PubChem CID90713933
Molecular FormulaC7H13ClO4
Molecular Weight196.63 g/mol
Exact Mass196.05
IUPAC Nameacetic acid;2-methylpropyl carbonochloridate
SMILESCC(=O)O.CC(C)COC(=O)Cl
InChIInChI=1S/C5H9ClO2.C2H4O2/c1-4(2)3-8-5(6)7;1-2(3)4/h4H,3H2,1-2H3;1H3,(H,3,4)
InChIKeyJGCCYQPEGUJCLW-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'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-methylpropyl carbonochloridate?
The IUPAC name of acetic acid;2-methylpropyl carbonochloridate (CID 90713933) is acetic acid;2-methylpropyl carbonochloridate.
What is the SMILES notation for acetic acid;2-methylpropyl carbonochloridate?
The canonical SMILES for acetic acid;2-methylpropyl carbonochloridate is CC(=O)O.CC(C)COC(=O)Cl.
What is the InChIKey of acetic acid;2-methylpropyl carbonochloridate?
The InChIKey is JGCCYQPEGUJCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2.C2H4O2/c1-4(2)3-8-5(6)7;1-2(3)4/h4H,3H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-methylpropyl carbonochloridate?
acetic acid;2-methylpropyl carbonochloridate 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 acetic acid;2-methylpropyl carbonochloridate is sourced from PubChem (CID 90713933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).