diethyl 2-(4-iodopent-4-enyl)propanedioate

C12H19IO4 — CID 139257228

IUPACdiethyl 2-(4-iodopent-4-enyl)propanedioate
SMILESC=C(I)CCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H19IO4/c1-4-16-11(14)10(12(15)17-5-2)8-6-7-9(3)13/h10H,3-8H2,1-2H3
InChIKeyCNHQFRYOFXFBTQ-UHFFFAOYSA-N
MW354.18 g/mol
LogP2.85
Rot. Bonds8

About diethyl 2-(4-iodopent-4-enyl)propanedioate

diethyl 2-(4-iodopent-4-enyl)propanedioate (PubChem CID 139257228) has the molecular formula C12H19IO4 and a molecular weight of 354.18 g/mol. Its IUPAC name is diethyl 2-(4-iodopent-4-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-iodopent-4-enyl)propanedioate
PubChem CID139257228
Molecular FormulaC12H19IO4
Molecular Weight354.18 g/mol
Exact Mass354.03
IUPAC Namediethyl 2-(4-iodopent-4-enyl)propanedioate
SMILESC=C(I)CCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H19IO4/c1-4-16-11(14)10(12(15)17-5-2)8-6-7-9(3)13/h10H,3-8H2,1-2H3
InChIKeyCNHQFRYOFXFBTQ-UHFFFAOYSA-N
XLogP2.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-iodopent-4-enyl)propanedioate?
The IUPAC name of diethyl 2-(4-iodopent-4-enyl)propanedioate (CID 139257228) is diethyl 2-(4-iodopent-4-enyl)propanedioate.
What is the SMILES notation for diethyl 2-(4-iodopent-4-enyl)propanedioate?
The canonical SMILES for diethyl 2-(4-iodopent-4-enyl)propanedioate is C=C(I)CCCC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-iodopent-4-enyl)propanedioate?
The InChIKey is CNHQFRYOFXFBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IO4/c1-4-16-11(14)10(12(15)17-5-2)8-6-7-9(3)13/h10H,3-8H2,1-2H3.
What are the key properties of diethyl 2-(4-iodopent-4-enyl)propanedioate?
diethyl 2-(4-iodopent-4-enyl)propanedioate has a molecular weight of 354.18 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-iodopent-4-enyl)propanedioate is sourced from PubChem (CID 139257228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).