dimethyl 2-(1-chloropropan-2-ylidene)propanedioate

C8H11ClO4 — CID 14714590

IUPACdimethyl 2-(1-chloropropan-2-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(C)CCl
InChIInChI=1S/C8H11ClO4/c1-5(4-9)6(7(10)12-2)8(11)13-3/h4H2,1-3H3
InChIKeyRSVICSGESZLFFX-UHFFFAOYSA-N
MW206.62 g/mol
LogP0.89
Rot. Bonds3

About dimethyl 2-(1-chloropropan-2-ylidene)propanedioate

dimethyl 2-(1-chloropropan-2-ylidene)propanedioate (PubChem CID 14714590) has the molecular formula C8H11ClO4 and a molecular weight of 206.62 g/mol. Its IUPAC name is dimethyl 2-(1-chloropropan-2-ylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-chloropropan-2-ylidene)propanedioate
PubChem CID14714590
Molecular FormulaC8H11ClO4
Molecular Weight206.62 g/mol
Exact Mass206.03
IUPAC Namedimethyl 2-(1-chloropropan-2-ylidene)propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(C)CCl
InChIInChI=1S/C8H11ClO4/c1-5(4-9)6(7(10)12-2)8(11)13-3/h4H2,1-3H3
InChIKeyRSVICSGESZLFFX-UHFFFAOYSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.62
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-chloropropan-2-ylidene)propanedioate?
The IUPAC name of dimethyl 2-(1-chloropropan-2-ylidene)propanedioate (CID 14714590) is dimethyl 2-(1-chloropropan-2-ylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(1-chloropropan-2-ylidene)propanedioate?
The canonical SMILES for dimethyl 2-(1-chloropropan-2-ylidene)propanedioate is COC(=O)C(C(=O)OC)=C(C)CCl.
What is the InChIKey of dimethyl 2-(1-chloropropan-2-ylidene)propanedioate?
The InChIKey is RSVICSGESZLFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO4/c1-5(4-9)6(7(10)12-2)8(11)13-3/h4H2,1-3H3.
What are the key properties of dimethyl 2-(1-chloropropan-2-ylidene)propanedioate?
dimethyl 2-(1-chloropropan-2-ylidene)propanedioate has a molecular weight of 206.62 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-chloropropan-2-ylidene)propanedioate is sourced from PubChem (CID 14714590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).