3,3-dichlorobutan-2-yl ethyl carbonate

C7H12Cl2O3 — CID 71338645

IUPAC3,3-dichlorobutan-2-yl ethyl carbonate
SMILESCCOC(=O)OC(C)C(C)(Cl)Cl
InChIInChI=1S/C7H12Cl2O3/c1-4-11-6(10)12-5(2)7(3,8)9/h5H,4H2,1-3H3
InChIKeyZXFQFBQVMUPNRS-UHFFFAOYSA-N
MW215.08 g/mol
LogP2.74
Rot. Bonds3

About 3,3-dichlorobutan-2-yl ethyl carbonate

3,3-dichlorobutan-2-yl ethyl carbonate (PubChem CID 71338645) has the molecular formula C7H12Cl2O3 and a molecular weight of 215.08 g/mol. Its IUPAC name is 3,3-dichlorobutan-2-yl ethyl carbonate.

Molecular Properties

Compound Name3,3-dichlorobutan-2-yl ethyl carbonate
PubChem CID71338645
Molecular FormulaC7H12Cl2O3
Molecular Weight215.08 g/mol
Exact Mass214.02
IUPAC Name3,3-dichlorobutan-2-yl ethyl carbonate
SMILESCCOC(=O)OC(C)C(C)(Cl)Cl
InChIInChI=1S/C7H12Cl2O3/c1-4-11-6(10)12-5(2)7(3,8)9/h5H,4H2,1-3H3
InChIKeyZXFQFBQVMUPNRS-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.08
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethylnonan-2-yl ethyl carbonate
CID 155451609
ethyl 2-methylpentan-3-yl carbonate
CID 23451734
1-ethoxycarbonyloxyethyl 2,2-dimethylpropanoate
CID 89402327
ethyl 1-fluoroethyl carbonate
CID 11491942
ethyl 1-propan-2-yloxyethyl carbonate
CID 118149585
ethyl 4-hydroxypentan-2-yl carbonate
CID 131742457
ethyl 1-sulfanyloxypropyl carbonate
CID 123644119
1-cyclopropylethyl ethyl carbonate
CID 173016533
but-3-en-2-yl ethyl carbonate
CID 11137281
diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate
CID 640280
ethyl 3-ethoxycarbonyloxy-2,2-bis(2-methylpropyl)pentanoate
CID 122517412
ethyl 1,1,1-trichlorooctan-2-yl carbonate
CID 121219830

Frequently Asked Questions

What is the IUPAC name of 3,3-dichlorobutan-2-yl ethyl carbonate?
The IUPAC name of 3,3-dichlorobutan-2-yl ethyl carbonate (CID 71338645) is 3,3-dichlorobutan-2-yl ethyl carbonate.
What is the SMILES notation for 3,3-dichlorobutan-2-yl ethyl carbonate?
The canonical SMILES for 3,3-dichlorobutan-2-yl ethyl carbonate is CCOC(=O)OC(C)C(C)(Cl)Cl.
What is the InChIKey of 3,3-dichlorobutan-2-yl ethyl carbonate?
The InChIKey is ZXFQFBQVMUPNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2O3/c1-4-11-6(10)12-5(2)7(3,8)9/h5H,4H2,1-3H3.
What are the key properties of 3,3-dichlorobutan-2-yl ethyl carbonate?
3,3-dichlorobutan-2-yl ethyl carbonate has a molecular weight of 215.08 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichlorobutan-2-yl ethyl carbonate is sourced from PubChem (CID 71338645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).