butyl 4-iodobut-3-ynoate

C8H11IO2 — CID 175007335

IUPACbutyl 4-iodobut-3-ynoate
SMILESCCCCOC(=O)CC#CI
InChIInChI=1S/C8H11IO2/c1-2-3-7-11-8(10)5-4-6-9/h2-3,5,7H2,1H3
InChIKeyPQQIIZPHVNNUEI-UHFFFAOYSA-N
MW266.08 g/mol
LogP2.12
Rot. Bonds4

About butyl 4-iodobut-3-ynoate

butyl 4-iodobut-3-ynoate (PubChem CID 175007335) has the molecular formula C8H11IO2 and a molecular weight of 266.08 g/mol. Its IUPAC name is butyl 4-iodobut-3-ynoate.

Molecular Properties

Compound Namebutyl 4-iodobut-3-ynoate
PubChem CID175007335
Molecular FormulaC8H11IO2
Molecular Weight266.08 g/mol
Exact Mass265.98
IUPAC Namebutyl 4-iodobut-3-ynoate
SMILESCCCCOC(=O)CC#CI
InChIInChI=1S/C8H11IO2/c1-2-3-7-11-8(10)5-4-6-9/h2-3,5,7H2,1H3
InChIKeyPQQIIZPHVNNUEI-UHFFFAOYSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dibutyl hex-3-ynedioate
CID 87458228
dinonyl octa-3,5-diynedioate
CID 71342855
butylamino 4-iodobut-3-ynoate
CID 174857899
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
butyl 2-[2-[2-(2-butoxy-2-oxoethoxy)ethoxy]ethoxy]acetate
CID 18318669
butyl 3-iodopropanoate
CID 21163188
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
butyl 3-[ethyl(methyl)amino]propanoate
CID 20769162
butyl 2-[ethoxycarbonyl(ethyl)amino]acetate
CID 91714262
dibutyl heptadecanedioate
CID 87117348
butyl 2-methanidyloxyacetate;rutherfordium
CID 155657474
butyl 2-(dimethylamino)acetate;methane
CID 157088664

Frequently Asked Questions

What is the IUPAC name of butyl 4-iodobut-3-ynoate?
The IUPAC name of butyl 4-iodobut-3-ynoate (CID 175007335) is butyl 4-iodobut-3-ynoate.
What is the SMILES notation for butyl 4-iodobut-3-ynoate?
The canonical SMILES for butyl 4-iodobut-3-ynoate is CCCCOC(=O)CC#CI.
What is the InChIKey of butyl 4-iodobut-3-ynoate?
The InChIKey is PQQIIZPHVNNUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IO2/c1-2-3-7-11-8(10)5-4-6-9/h2-3,5,7H2,1H3.
What are the key properties of butyl 4-iodobut-3-ynoate?
butyl 4-iodobut-3-ynoate has a molecular weight of 266.08 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-iodobut-3-ynoate is sourced from PubChem (CID 175007335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).