dimethyl 2-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpropanedioate

C11H17ClO4 — CID 21113532

IUPACdimethyl 2-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpropanedioate
SMILESCOC(=O)C(C/C=C/Cl)(C(=O)OC)C(C)C
InChIInChI=1S/C11H17ClO4/c1-8(2)11(6-5-7-12,9(13)15-3)10(14)16-4/h5,7-8H,6H2,1-4H3/b7-5+
InChIKeySPXNFVXNCZHDPB-FNORWQNLSA-N
MW248.71 g/mol
LogP2.12
Rot. Bonds5

About dimethyl 2-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpropanedioate

dimethyl 2-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpropanedioate (PubChem CID 21113532) has the molecular formula C11H17ClO4 and a molecular weight of 248.71 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpropanedioate
PubChem CID21113532
Molecular FormulaC11H17ClO4
Molecular Weight248.71 g/mol
Exact Mass248.08
IUPAC Namedimethyl 2-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpropanedioate
SMILESCOC(=O)C(C/C=C/Cl)(C(=O)OC)C(C)C
InChIInChI=1S/C11H17ClO4/c1-8(2)11(6-5-7-12,9(13)15-3)10(14)16-4/h5,7-8H,6H2,1-4H3/b7-5+
InChIKeySPXNFVXNCZHDPB-FNORWQNLSA-N
XLogP2.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpropanedioate (CID 21113532) is dimethyl 2-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpropanedioate is COC(=O)C(C/C=C/Cl)(C(=O)OC)C(C)C.
What is the InChIKey of dimethyl 2-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpropanedioate?
The InChIKey is SPXNFVXNCZHDPB-FNORWQNLSA-N. The full InChI is InChI=1S/C11H17ClO4/c1-8(2)11(6-5-7-12,9(13)15-3)10(14)16-4/h5,7-8H,6H2,1-4H3/b7-5+.
What are the key properties of dimethyl 2-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpropanedioate?
dimethyl 2-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpropanedioate has a molecular weight of 248.71 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-chloroprop-2-enyl]-2-propan-2-ylpropanedioate is sourced from PubChem (CID 21113532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).