[1-chloro-1-(3-methyloxetan-3-yl)ethyl] hydrogen carbonate

C7H11ClO4 — CID 90091744

IUPAC[1-chloro-1-(3-methyloxetan-3-yl)ethyl] hydrogen carbonate
SMILESCC1(C(C)(Cl)OC(=O)O)COC1
InChIInChI=1S/C7H11ClO4/c1-6(3-11-4-6)7(2,8)12-5(9)10/h3-4H2,1-2H3,(H,9,10)
InChIKeyKVJJGXCORJNBNU-UHFFFAOYSA-N
MW194.61 g/mol
LogP1.67
Rot. Bonds2

About [1-chloro-1-(3-methyloxetan-3-yl)ethyl] hydrogen carbonate

[1-chloro-1-(3-methyloxetan-3-yl)ethyl] hydrogen carbonate (PubChem CID 90091744) has the molecular formula C7H11ClO4 and a molecular weight of 194.61 g/mol. Its IUPAC name is [1-chloro-1-(3-methyloxetan-3-yl)ethyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-chloro-1-(3-methyloxetan-3-yl)ethyl] hydrogen carbonate
PubChem CID90091744
Molecular FormulaC7H11ClO4
Molecular Weight194.61 g/mol
Exact Mass194.03
IUPAC Name[1-chloro-1-(3-methyloxetan-3-yl)ethyl] hydrogen carbonate
SMILESCC1(C(C)(Cl)OC(=O)O)COC1
InChIInChI=1S/C7H11ClO4/c1-6(3-11-4-6)7(2,8)12-5(9)10/h3-4H2,1-2H3,(H,9,10)
InChIKeyKVJJGXCORJNBNU-UHFFFAOYSA-N
XLogP1.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.61
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-chloro-1-(3-methyloxetan-3-yl)ethyl] hydrogen carbonate?
The IUPAC name of [1-chloro-1-(3-methyloxetan-3-yl)ethyl] hydrogen carbonate (CID 90091744) is [1-chloro-1-(3-methyloxetan-3-yl)ethyl] hydrogen carbonate.
What is the SMILES notation for [1-chloro-1-(3-methyloxetan-3-yl)ethyl] hydrogen carbonate?
The canonical SMILES for [1-chloro-1-(3-methyloxetan-3-yl)ethyl] hydrogen carbonate is CC1(C(C)(Cl)OC(=O)O)COC1.
What is the InChIKey of [1-chloro-1-(3-methyloxetan-3-yl)ethyl] hydrogen carbonate?
The InChIKey is KVJJGXCORJNBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO4/c1-6(3-11-4-6)7(2,8)12-5(9)10/h3-4H2,1-2H3,(H,9,10).
What are the key properties of [1-chloro-1-(3-methyloxetan-3-yl)ethyl] hydrogen carbonate?
[1-chloro-1-(3-methyloxetan-3-yl)ethyl] hydrogen carbonate has a molecular weight of 194.61 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-1-(3-methyloxetan-3-yl)ethyl] hydrogen carbonate is sourced from PubChem (CID 90091744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).