methanol;2-methylpropyl carbonochloridate

C6H13ClO3 — CID 91102859

IUPACmethanol;2-methylpropyl carbonochloridate
SMILESCC(C)COC(=O)Cl.CO
InChIInChI=1S/C5H9ClO2.CH4O/c1-4(2)3-8-5(6)7;1-2/h4H,3H2,1-2H3;2H,1H3
InChIKeyHKTODFHWCJBCSS-UHFFFAOYSA-N
MW168.62 g/mol
LogP1.63
Rot. Bonds2

About methanol;2-methylpropyl carbonochloridate

methanol;2-methylpropyl carbonochloridate (PubChem CID 91102859) has the molecular formula C6H13ClO3 and a molecular weight of 168.62 g/mol. Its IUPAC name is methanol;2-methylpropyl carbonochloridate.

Molecular Properties

Compound Namemethanol;2-methylpropyl carbonochloridate
PubChem CID91102859
Molecular FormulaC6H13ClO3
Molecular Weight168.62 g/mol
Exact Mass168.06
IUPAC Namemethanol;2-methylpropyl carbonochloridate
SMILESCC(C)COC(=O)Cl.CO
InChIInChI=1S/C5H9ClO2.CH4O/c1-4(2)3-8-5(6)7;1-2/h4H,3H2,1-2H3;2H,1H3
InChIKeyHKTODFHWCJBCSS-UHFFFAOYSA-N
XLogP1.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 51.63
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 methanol;2-methylpropyl carbonochloridate?
The IUPAC name of methanol;2-methylpropyl carbonochloridate (CID 91102859) is methanol;2-methylpropyl carbonochloridate.
What is the SMILES notation for methanol;2-methylpropyl carbonochloridate?
The canonical SMILES for methanol;2-methylpropyl carbonochloridate is CC(C)COC(=O)Cl.CO.
What is the InChIKey of methanol;2-methylpropyl carbonochloridate?
The InChIKey is HKTODFHWCJBCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2.CH4O/c1-4(2)3-8-5(6)7;1-2/h4H,3H2,1-2H3;2H,1H3.
What are the key properties of methanol;2-methylpropyl carbonochloridate?
methanol;2-methylpropyl carbonochloridate has a molecular weight of 168.62 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-methylpropyl carbonochloridate is sourced from PubChem (CID 91102859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).