3,4-dichloro-2-(2-methylprop-2-enyl)-2H-furan-5-one

C8H8Cl2O2 — CID 11321712

IUPAC3,4-dichloro-2-(2-methylprop-2-enyl)-2H-furan-5-one
SMILESC=C(C)CC1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H8Cl2O2/c1-4(2)3-5-6(9)7(10)8(11)12-5/h5H,1,3H2,2H3
InChIKeyWHLGSPNZRSLJGT-UHFFFAOYSA-N
MW207.06 g/mol
LogP2.57
Rot. Bonds2

About 3,4-dichloro-2-(2-methylprop-2-enyl)-2H-furan-5-one

3,4-dichloro-2-(2-methylprop-2-enyl)-2H-furan-5-one (PubChem CID 11321712) has the molecular formula C8H8Cl2O2 and a molecular weight of 207.06 g/mol. Its IUPAC name is 3,4-dichloro-2-(2-methylprop-2-enyl)-2H-furan-5-one.

Molecular Properties

Compound Name3,4-dichloro-2-(2-methylprop-2-enyl)-2H-furan-5-one
PubChem CID11321712
Molecular FormulaC8H8Cl2O2
Molecular Weight207.06 g/mol
Exact Mass205.99
IUPAC Name3,4-dichloro-2-(2-methylprop-2-enyl)-2H-furan-5-one
SMILESC=C(C)CC1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H8Cl2O2/c1-4(2)3-5-6(9)7(10)8(11)12-5/h5H,1,3H2,2H3
InChIKeyWHLGSPNZRSLJGT-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.06
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2-(2-methylprop-2-enyl)-2H-furan-5-one?
The IUPAC name of 3,4-dichloro-2-(2-methylprop-2-enyl)-2H-furan-5-one (CID 11321712) is 3,4-dichloro-2-(2-methylprop-2-enyl)-2H-furan-5-one.
What is the SMILES notation for 3,4-dichloro-2-(2-methylprop-2-enyl)-2H-furan-5-one?
The canonical SMILES for 3,4-dichloro-2-(2-methylprop-2-enyl)-2H-furan-5-one is C=C(C)CC1OC(=O)C(Cl)=C1Cl.
What is the InChIKey of 3,4-dichloro-2-(2-methylprop-2-enyl)-2H-furan-5-one?
The InChIKey is WHLGSPNZRSLJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O2/c1-4(2)3-5-6(9)7(10)8(11)12-5/h5H,1,3H2,2H3.
What are the key properties of 3,4-dichloro-2-(2-methylprop-2-enyl)-2H-furan-5-one?
3,4-dichloro-2-(2-methylprop-2-enyl)-2H-furan-5-one has a molecular weight of 207.06 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2-(2-methylprop-2-enyl)-2H-furan-5-one is sourced from PubChem (CID 11321712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).