propan-2-yl 2,2-dichloro-3-methylbutanoate

C8H14Cl2O2 — CID 57232967

IUPACpropan-2-yl 2,2-dichloro-3-methylbutanoate
SMILESCC(C)OC(=O)C(Cl)(Cl)C(C)C
InChIInChI=1S/C8H14Cl2O2/c1-5(2)8(9,10)7(11)12-6(3)4/h5-6H,1-4H3
InChIKeyCHKSXUPYXOFMKF-UHFFFAOYSA-N
MW213.10 g/mol
LogP2.77
Rot. Bonds3

About propan-2-yl 2,2-dichloro-3-methylbutanoate

propan-2-yl 2,2-dichloro-3-methylbutanoate (PubChem CID 57232967) has the molecular formula C8H14Cl2O2 and a molecular weight of 213.10 g/mol. Its IUPAC name is propan-2-yl 2,2-dichloro-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2,2-dichloro-3-methylbutanoate
PubChem CID57232967
Molecular FormulaC8H14Cl2O2
Molecular Weight213.10 g/mol
Exact Mass212.04
IUPAC Namepropan-2-yl 2,2-dichloro-3-methylbutanoate
SMILESCC(C)OC(=O)C(Cl)(Cl)C(C)C
InChIInChI=1S/C8H14Cl2O2/c1-5(2)8(9,10)7(11)12-6(3)4/h5-6H,1-4H3
InChIKeyCHKSXUPYXOFMKF-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.10
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 propan-2-yl 2,2-dichloro-3-methylbutanoate?
The IUPAC name of propan-2-yl 2,2-dichloro-3-methylbutanoate (CID 57232967) is propan-2-yl 2,2-dichloro-3-methylbutanoate.
What is the SMILES notation for propan-2-yl 2,2-dichloro-3-methylbutanoate?
The canonical SMILES for propan-2-yl 2,2-dichloro-3-methylbutanoate is CC(C)OC(=O)C(Cl)(Cl)C(C)C.
What is the InChIKey of propan-2-yl 2,2-dichloro-3-methylbutanoate?
The InChIKey is CHKSXUPYXOFMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl2O2/c1-5(2)8(9,10)7(11)12-6(3)4/h5-6H,1-4H3.
What are the key properties of propan-2-yl 2,2-dichloro-3-methylbutanoate?
propan-2-yl 2,2-dichloro-3-methylbutanoate has a molecular weight of 213.10 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,2-dichloro-3-methylbutanoate is sourced from PubChem (CID 57232967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).