diethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate

C13H19IO4 — CID 11035915

IUPACdiethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate
SMILESC=CC/C=C\CC(I)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H19IO4/c1-4-7-8-9-10-13(14,11(15)17-5-2)12(16)18-6-3/h4,8-9H,1,5-7,10H2,2-3H3/b9-8-
InChIKeyJJWRNDPSICJSOY-HJWRWDBZSA-N
MW366.20 g/mol
LogP2.81
Rot. Bonds8

About diethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate

diethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate (PubChem CID 11035915) has the molecular formula C13H19IO4 and a molecular weight of 366.20 g/mol. Its IUPAC name is diethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate.

Molecular Properties

Compound Namediethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate
PubChem CID11035915
Molecular FormulaC13H19IO4
Molecular Weight366.20 g/mol
Exact Mass366.03
IUPAC Namediethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate
SMILESC=CC/C=C\CC(I)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H19IO4/c1-4-7-8-9-10-13(14,11(15)17-5-2)12(16)18-6-3/h4,8-9H,1,5-7,10H2,2-3H3/b9-8-
InChIKeyJJWRNDPSICJSOY-HJWRWDBZSA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 52.81
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate
CID 90712434
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
CID 59122625
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate
CID 171042765
ethyl 2-acetyl-2-fluoropent-4-enoate
CID 15372207
ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate
CID 88570454
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate
CID 62705264
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate?
The IUPAC name of diethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate (CID 11035915) is diethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate.
What is the SMILES notation for diethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate?
The canonical SMILES for diethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate is C=CC/C=C\CC(I)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate?
The InChIKey is JJWRNDPSICJSOY-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H19IO4/c1-4-7-8-9-10-13(14,11(15)17-5-2)12(16)18-6-3/h4,8-9H,1,5-7,10H2,2-3H3/b9-8-.
What are the key properties of diethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate?
diethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate has a molecular weight of 366.20 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate is sourced from PubChem (CID 11035915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).