[1-chloro-1-(oxan-4-yl)ethyl] hydrogen carbonate

C8H13ClO4 — CID 70818061

IUPAC[1-chloro-1-(oxan-4-yl)ethyl] hydrogen carbonate
SMILESCC(Cl)(OC(=O)O)C1CCOCC1
InChIInChI=1S/C8H13ClO4/c1-8(9,13-7(10)11)6-2-4-12-5-3-6/h6H,2-5H2,1H3,(H,10,11)
InChIKeyUTPUPCWKFBWUJE-UHFFFAOYSA-N
MW208.64 g/mol
LogP2.06
Rot. Bonds2

About [1-chloro-1-(oxan-4-yl)ethyl] hydrogen carbonate

[1-chloro-1-(oxan-4-yl)ethyl] hydrogen carbonate (PubChem CID 70818061) has the molecular formula C8H13ClO4 and a molecular weight of 208.64 g/mol. Its IUPAC name is [1-chloro-1-(oxan-4-yl)ethyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-chloro-1-(oxan-4-yl)ethyl] hydrogen carbonate
PubChem CID70818061
Molecular FormulaC8H13ClO4
Molecular Weight208.64 g/mol
Exact Mass208.05
IUPAC Name[1-chloro-1-(oxan-4-yl)ethyl] hydrogen carbonate
SMILESCC(Cl)(OC(=O)O)C1CCOCC1
InChIInChI=1S/C8H13ClO4/c1-8(9,13-7(10)11)6-2-4-12-5-3-6/h6H,2-5H2,1H3,(H,10,11)
InChIKeyUTPUPCWKFBWUJE-UHFFFAOYSA-N
XLogP2.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-chloro-1-(oxan-4-yl)ethyl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-chloro-1-(oxan-4-yl)ethyl] hydrogen carbonate?
The IUPAC name of [1-chloro-1-(oxan-4-yl)ethyl] hydrogen carbonate (CID 70818061) is [1-chloro-1-(oxan-4-yl)ethyl] hydrogen carbonate.
What is the SMILES notation for [1-chloro-1-(oxan-4-yl)ethyl] hydrogen carbonate?
The canonical SMILES for [1-chloro-1-(oxan-4-yl)ethyl] hydrogen carbonate is CC(Cl)(OC(=O)O)C1CCOCC1.
What is the InChIKey of [1-chloro-1-(oxan-4-yl)ethyl] hydrogen carbonate?
The InChIKey is UTPUPCWKFBWUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO4/c1-8(9,13-7(10)11)6-2-4-12-5-3-6/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of [1-chloro-1-(oxan-4-yl)ethyl] hydrogen carbonate?
[1-chloro-1-(oxan-4-yl)ethyl] hydrogen carbonate has a molecular weight of 208.64 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-1-(oxan-4-yl)ethyl] hydrogen carbonate is sourced from PubChem (CID 70818061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).