diethyl 2-(4-iodobutyl)-2-prop-2-enylpropanedioate

C14H23IO4 — CID 10691280

IUPACdiethyl 2-(4-iodobutyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CCCCI)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H23IO4/c1-4-9-14(10-7-8-11-15,12(16)18-5-2)13(17)19-6-3/h4H,1,5-11H2,2-3H3
InChIKeyKNTDVYSAORMMMN-UHFFFAOYSA-N
MW382.24 g/mol
LogP3.28
Rot. Bonds10

About diethyl 2-(4-iodobutyl)-2-prop-2-enylpropanedioate

diethyl 2-(4-iodobutyl)-2-prop-2-enylpropanedioate (PubChem CID 10691280) has the molecular formula C14H23IO4 and a molecular weight of 382.24 g/mol. Its IUPAC name is diethyl 2-(4-iodobutyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(4-iodobutyl)-2-prop-2-enylpropanedioate
PubChem CID10691280
Molecular FormulaC14H23IO4
Molecular Weight382.24 g/mol
Exact Mass382.06
IUPAC Namediethyl 2-(4-iodobutyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CCCCI)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H23IO4/c1-4-9-14(10-7-8-11-15,12(16)18-5-2)13(17)19-6-3/h4H,1,5-11H2,2-3H3
InChIKeyKNTDVYSAORMMMN-UHFFFAOYSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 53.28
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl 2-(4-iodobutyl)-2-prop-2-enylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-iodobutyl)-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-(4-iodobutyl)-2-prop-2-enylpropanedioate (CID 10691280) is diethyl 2-(4-iodobutyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-(4-iodobutyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-(4-iodobutyl)-2-prop-2-enylpropanedioate is C=CCC(CCCCI)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-iodobutyl)-2-prop-2-enylpropanedioate?
The InChIKey is KNTDVYSAORMMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23IO4/c1-4-9-14(10-7-8-11-15,12(16)18-5-2)13(17)19-6-3/h4H,1,5-11H2,2-3H3.
What are the key properties of diethyl 2-(4-iodobutyl)-2-prop-2-enylpropanedioate?
diethyl 2-(4-iodobutyl)-2-prop-2-enylpropanedioate has a molecular weight of 382.24 g/mol, XLogP of 3.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-iodobutyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 10691280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).