3,3-dichloro-2-methylprop-2-enoate

C4H3Cl2O2- — CID 21311713

IUPAC3,3-dichloro-2-methylprop-2-enoate
SMILESCC(C(=O)[O-])=C(Cl)Cl
InChIInChI=1S/C4H4Cl2O2/c1-2(3(5)6)4(7)8/h1H3,(H,7,8)/p-1
InChIKeyJNQCCAPUTUZTTP-UHFFFAOYSA-M
MW153.97 g/mol
LogP0.45
Rot. Bonds1

About 3,3-dichloro-2-methylprop-2-enoate

3,3-dichloro-2-methylprop-2-enoate (PubChem CID 21311713) has the molecular formula C4H3Cl2O2- and a molecular weight of 153.97 g/mol. Its IUPAC name is 3,3-dichloro-2-methylprop-2-enoate.

Molecular Properties

Compound Name3,3-dichloro-2-methylprop-2-enoate
PubChem CID21311713
Molecular FormulaC4H3Cl2O2-
Molecular Weight153.97 g/mol
Exact Mass152.95
IUPAC Name3,3-dichloro-2-methylprop-2-enoate
SMILESCC(C(=O)[O-])=C(Cl)Cl
InChIInChI=1S/C4H4Cl2O2/c1-2(3(5)6)4(7)8/h1H3,(H,7,8)/p-1
InChIKeyJNQCCAPUTUZTTP-UHFFFAOYSA-M
XLogP0.45
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.97
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-2-methylprop-2-enoate?
The IUPAC name of 3,3-dichloro-2-methylprop-2-enoate (CID 21311713) is 3,3-dichloro-2-methylprop-2-enoate.
What is the SMILES notation for 3,3-dichloro-2-methylprop-2-enoate?
The canonical SMILES for 3,3-dichloro-2-methylprop-2-enoate is CC(C(=O)[O-])=C(Cl)Cl.
What is the InChIKey of 3,3-dichloro-2-methylprop-2-enoate?
The InChIKey is JNQCCAPUTUZTTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4Cl2O2/c1-2(3(5)6)4(7)8/h1H3,(H,7,8)/p-1.
What are the key properties of 3,3-dichloro-2-methylprop-2-enoate?
3,3-dichloro-2-methylprop-2-enoate has a molecular weight of 153.97 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-2-methylprop-2-enoate is sourced from PubChem (CID 21311713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).