methyl 3,3-dichloropropanoate

C4H6Cl2O2 — CID 522760

IUPACmethyl 3,3-dichloropropanoate
SMILESCOC(=O)CC(Cl)Cl
InChIInChI=1S/C4H6Cl2O2/c1-8-4(7)2-3(5)6/h3H,2H2,1H3
InChIKeyWGVLOKHINHKFDO-UHFFFAOYSA-N
MW157.00 g/mol
LogP1.35
Rot. Bonds2

About methyl 3,3-dichloropropanoate

methyl 3,3-dichloropropanoate (PubChem CID 522760) has the molecular formula C4H6Cl2O2 and a molecular weight of 157.00 g/mol. Its IUPAC name is methyl 3,3-dichloropropanoate.

Molecular Properties

Compound Namemethyl 3,3-dichloropropanoate
PubChem CID522760
Molecular FormulaC4H6Cl2O2
Molecular Weight157.00 g/mol
Exact Mass155.97
IUPAC Namemethyl 3,3-dichloropropanoate
SMILESCOC(=O)CC(Cl)Cl
InChIInChI=1S/C4H6Cl2O2/c1-8-4(7)2-3(5)6/h3H,2H2,1H3
InChIKeyWGVLOKHINHKFDO-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.00
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 140507920
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CID 103282672
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
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CID 170299340

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dichloropropanoate?
The IUPAC name of methyl 3,3-dichloropropanoate (CID 522760) is methyl 3,3-dichloropropanoate.
What is the SMILES notation for methyl 3,3-dichloropropanoate?
The canonical SMILES for methyl 3,3-dichloropropanoate is COC(=O)CC(Cl)Cl.
What is the InChIKey of methyl 3,3-dichloropropanoate?
The InChIKey is WGVLOKHINHKFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl2O2/c1-8-4(7)2-3(5)6/h3H,2H2,1H3.
What are the key properties of methyl 3,3-dichloropropanoate?
methyl 3,3-dichloropropanoate has a molecular weight of 157.00 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dichloropropanoate is sourced from PubChem (CID 522760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).