diethyl 2-(5-chloropentylidene)propanedioate

C12H19ClO4 — CID 15632904

IUPACdiethyl 2-(5-chloropentylidene)propanedioate
SMILESCCOC(=O)C(=CCCCCCl)C(=O)OCC
InChIInChI=1S/C12H19ClO4/c1-3-16-11(14)10(12(15)17-4-2)8-6-5-7-9-13/h8H,3-7,9H2,1-2H3
InChIKeyAAHFRBIGXMDPPI-UHFFFAOYSA-N
MW262.73 g/mol
LogP2.45
Rot. Bonds8

About diethyl 2-(5-chloropentylidene)propanedioate

diethyl 2-(5-chloropentylidene)propanedioate (PubChem CID 15632904) has the molecular formula C12H19ClO4 and a molecular weight of 262.73 g/mol. Its IUPAC name is diethyl 2-(5-chloropentylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-chloropentylidene)propanedioate
PubChem CID15632904
Molecular FormulaC12H19ClO4
Molecular Weight262.73 g/mol
Exact Mass262.10
IUPAC Namediethyl 2-(5-chloropentylidene)propanedioate
SMILESCCOC(=O)C(=CCCCCCl)C(=O)OCC
InChIInChI=1S/C12H19ClO4/c1-3-16-11(14)10(12(15)17-4-2)8-6-5-7-9-13/h8H,3-7,9H2,1-2H3
InChIKeyAAHFRBIGXMDPPI-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.73
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

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ethyl 2-carbamoylhex-2-enoate
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diethyl 2-(3-oxopropylidene)propanedioate
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diethyl 2-(2-ethoxyethylidene)propanedioate
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ethyl 7-hydroxy-2-methylhept-2-enoate
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ethyl (Z)-2-fluorohexadec-2-enoate
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acetylene;diethyl 2-ethylidenepropanedioate
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diethyl 2-(ethylaminomethylidene)propanedioate
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4-chlorobutyl ethyl carbonate
CID 103970561

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-chloropentylidene)propanedioate?
The IUPAC name of diethyl 2-(5-chloropentylidene)propanedioate (CID 15632904) is diethyl 2-(5-chloropentylidene)propanedioate.
What is the SMILES notation for diethyl 2-(5-chloropentylidene)propanedioate?
The canonical SMILES for diethyl 2-(5-chloropentylidene)propanedioate is CCOC(=O)C(=CCCCCCl)C(=O)OCC.
What is the InChIKey of diethyl 2-(5-chloropentylidene)propanedioate?
The InChIKey is AAHFRBIGXMDPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO4/c1-3-16-11(14)10(12(15)17-4-2)8-6-5-7-9-13/h8H,3-7,9H2,1-2H3.
What are the key properties of diethyl 2-(5-chloropentylidene)propanedioate?
diethyl 2-(5-chloropentylidene)propanedioate has a molecular weight of 262.73 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-chloropentylidene)propanedioate is sourced from PubChem (CID 15632904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).