diethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate

C19H27IO4 — CID 134835578

IUPACdiethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate
SMILESC=C(C)CCCC#CCC(C/C=C\I)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H27IO4/c1-5-23-17(21)19(14-11-15-20,18(22)24-6-2)13-10-8-7-9-12-16(3)4/h11,15H,3,5-7,9,12-14H2,1-2,4H3/b15-11-
InChIKeyZHUKFEZLRYNPEB-PTNGSMBKSA-N
MW446.33 g/mol
LogP4.58
Rot. Bonds10

About diethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate

diethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate (PubChem CID 134835578) has the molecular formula C19H27IO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is diethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate
PubChem CID134835578
Molecular FormulaC19H27IO4
Molecular Weight446.33 g/mol
Exact Mass446.10
IUPAC Namediethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate
SMILESC=C(C)CCCC#CCC(C/C=C\I)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H27IO4/c1-5-23-17(21)19(14-11-15-20,18(22)24-6-2)13-10-8-7-9-12-16(3)4/h11,15H,3,5-7,9,12-14H2,1-2,4H3/b15-11-
InChIKeyZHUKFEZLRYNPEB-PTNGSMBKSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate 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

diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate
CID 102332553
diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185390
diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate
CID 15890717
diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185388
diethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 11022242
dimethyl 2-hept-2-ynyl-2-[(Z)-3-iodoundec-2-en-6-ynyl]propanedioate
CID 134887087
dimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate
CID 11161087
diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate
CID 5356862
diethyl 2-but-2-ynyl-2-(3,3-difluoroprop-2-enyl)propanedioate
CID 102055412
diethyl 2-pent-3-ynyl-2-prop-2-enylpropanedioate
CID 101238764
ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate
CID 101422254

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate?
The IUPAC name of diethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate (CID 134835578) is diethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate.
What is the SMILES notation for diethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate?
The canonical SMILES for diethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate is C=C(C)CCCC#CCC(C/C=C\I)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate?
The InChIKey is ZHUKFEZLRYNPEB-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H27IO4/c1-5-23-17(21)19(14-11-15-20,18(22)24-6-2)13-10-8-7-9-12-16(3)4/h11,15H,3,5-7,9,12-14H2,1-2,4H3/b15-11-.
What are the key properties of diethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate?
diethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate has a molecular weight of 446.33 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate is sourced from PubChem (CID 134835578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).