2-chloroethyl 2,2-dimethylpropyl carbonate

C8H15ClO3 — CID 91693115

IUPAC2-chloroethyl 2,2-dimethylpropyl carbonate
SMILESCC(C)(C)COC(=O)OCCCl
InChIInChI=1S/C8H15ClO3/c1-8(2,3)6-12-7(10)11-5-4-9/h4-6H2,1-3H3
InChIKeyNYIQAUKWXYWVSR-UHFFFAOYSA-N
MW194.66 g/mol
LogP2.42
Rot. Bonds3

About 2-chloroethyl 2,2-dimethylpropyl carbonate

2-chloroethyl 2,2-dimethylpropyl carbonate (PubChem CID 91693115) has the molecular formula C8H15ClO3 and a molecular weight of 194.66 g/mol. Its IUPAC name is 2-chloroethyl 2,2-dimethylpropyl carbonate.

Molecular Properties

Compound Name2-chloroethyl 2,2-dimethylpropyl carbonate
PubChem CID91693115
Molecular FormulaC8H15ClO3
Molecular Weight194.66 g/mol
Exact Mass194.07
IUPAC Name2-chloroethyl 2,2-dimethylpropyl carbonate
SMILESCC(C)(C)COC(=O)OCCCl
InChIInChI=1S/C8H15ClO3/c1-8(2,3)6-12-7(10)11-5-4-9/h4-6H2,1-3H3
InChIKeyNYIQAUKWXYWVSR-UHFFFAOYSA-N
XLogP2.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 52.42
H-Bond Donors ≤ 50
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 2-chloroethyl 2,2-dimethylpropyl carbonate?
The IUPAC name of 2-chloroethyl 2,2-dimethylpropyl carbonate (CID 91693115) is 2-chloroethyl 2,2-dimethylpropyl carbonate.
What is the SMILES notation for 2-chloroethyl 2,2-dimethylpropyl carbonate?
The canonical SMILES for 2-chloroethyl 2,2-dimethylpropyl carbonate is CC(C)(C)COC(=O)OCCCl.
What is the InChIKey of 2-chloroethyl 2,2-dimethylpropyl carbonate?
The InChIKey is NYIQAUKWXYWVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO3/c1-8(2,3)6-12-7(10)11-5-4-9/h4-6H2,1-3H3.
What are the key properties of 2-chloroethyl 2,2-dimethylpropyl carbonate?
2-chloroethyl 2,2-dimethylpropyl carbonate has a molecular weight of 194.66 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 2,2-dimethylpropyl carbonate is sourced from PubChem (CID 91693115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).