formic acid;2-methylpropyl carbonochloridate

C6H11ClO4 — CID 160930750

IUPACformic acid;2-methylpropyl carbonochloridate
SMILESCC(C)COC(=O)Cl.O=CO
InChIInChI=1S/C5H9ClO2.CH2O2/c1-4(2)3-8-5(6)7;2-1-3/h4H,3H2,1-2H3;1H,(H,2,3)
InChIKeySTFRZZWIBDBZTB-UHFFFAOYSA-N
MW182.60 g/mol
LogP1.72
Rot. Bonds2

About formic acid;2-methylpropyl carbonochloridate

formic acid;2-methylpropyl carbonochloridate (PubChem CID 160930750) has the molecular formula C6H11ClO4 and a molecular weight of 182.60 g/mol. Its IUPAC name is formic acid;2-methylpropyl carbonochloridate.

Molecular Properties

Compound Nameformic acid;2-methylpropyl carbonochloridate
PubChem CID160930750
Molecular FormulaC6H11ClO4
Molecular Weight182.60 g/mol
Exact Mass182.03
IUPAC Nameformic acid;2-methylpropyl carbonochloridate
SMILESCC(C)COC(=O)Cl.O=CO
InChIInChI=1S/C5H9ClO2.CH2O2/c1-4(2)3-8-5(6)7;2-1-3/h4H,3H2,1-2H3;1H,(H,2,3)
InChIKeySTFRZZWIBDBZTB-UHFFFAOYSA-N
XLogP1.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.60
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-methylpropyl carbonochloridate
CID 90713933
2-methylpropoxycarbonyl formate;2-methylpropyl carbonochloridate
CID 90931875
2-butan-2-yloxypropyl carbonochloridate
CID 21490170
2-methylpropoxycarbonyl formate
CID 20708629
di(imidazol-1-yl)methanone;2-methylpropyl carbonochloridate
CID 129285445
dichloromethane;2-methylpropyl acetate
CID 174845885
ethyl carbonochloridate;pentanedial
CID 22320045
2-methylpropyl acetate;hydrate
CID 86585368
CID 136863386
CID 136863386
bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate
CID 171777591
tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 23444116
hydroxy 2-methylpropyl carbonate
CID 140981524

Frequently Asked Questions

What is the IUPAC name of formic acid;2-methylpropyl carbonochloridate?
The IUPAC name of formic acid;2-methylpropyl carbonochloridate (CID 160930750) is formic acid;2-methylpropyl carbonochloridate.
What is the SMILES notation for formic acid;2-methylpropyl carbonochloridate?
The canonical SMILES for formic acid;2-methylpropyl carbonochloridate is CC(C)COC(=O)Cl.O=CO.
What is the InChIKey of formic acid;2-methylpropyl carbonochloridate?
The InChIKey is STFRZZWIBDBZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2.CH2O2/c1-4(2)3-8-5(6)7;2-1-3/h4H,3H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;2-methylpropyl carbonochloridate?
formic acid;2-methylpropyl carbonochloridate has a molecular weight of 182.60 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-methylpropyl carbonochloridate is sourced from PubChem (CID 160930750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).