3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid

C8H7IO4 — CID 19981438

IUPAC3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid
SMILESC#CC(I)OC(=O)C(=C)CC(=O)O
InChIInChI=1S/C8H7IO4/c1-3-6(9)13-8(12)5(2)4-7(10)11/h1,6H,2,4H2,(H,10,11)
InChIKeyDRJGEJFMSRDRCB-UHFFFAOYSA-N
MW294.04 g/mol
LogP0.95
Rot. Bonds4

About 3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid

3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid (PubChem CID 19981438) has the molecular formula C8H7IO4 and a molecular weight of 294.04 g/mol. Its IUPAC name is 3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid
PubChem CID19981438
Molecular FormulaC8H7IO4
Molecular Weight294.04 g/mol
Exact Mass293.94
IUPAC Name3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid
SMILESC#CC(I)OC(=O)C(=C)CC(=O)O
InChIInChI=1S/C8H7IO4/c1-3-6(9)13-8(12)5(2)4-7(10)11/h1,6H,2,4H2,(H,10,11)
InChIKeyDRJGEJFMSRDRCB-UHFFFAOYSA-N
XLogP0.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.04
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid 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

3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid
CID 18966781
ethanol;1-iodoprop-2-ynyl hydrogen carbonate
CID 87902941
3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid
CID 54539323
3-methoxycarbonylbut-3-enoic acid
CID 4613903
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid
CID 22167122
3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid
CID 139841807
4-hydroxy-3-methylidenepent-4-enoic acid
CID 89312002
3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid
CID 139622962
3-(2-cyanoethoxycarbonyl)but-3-enoic acid
CID 154248155
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409
3-(2-silylethenoxycarbonyl)but-3-enoic acid
CID 173198372

Frequently Asked Questions

What is the IUPAC name of 3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid?
The IUPAC name of 3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid (CID 19981438) is 3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid.
What is the SMILES notation for 3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid?
The canonical SMILES for 3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid is C#CC(I)OC(=O)C(=C)CC(=O)O.
What is the InChIKey of 3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid?
The InChIKey is DRJGEJFMSRDRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IO4/c1-3-6(9)13-8(12)5(2)4-7(10)11/h1,6H,2,4H2,(H,10,11).
What are the key properties of 3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid?
3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid has a molecular weight of 294.04 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid is sourced from PubChem (CID 19981438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).