iodo 4-but-3-enylbenzoate

C11H11IO2 — CID 163491431

IUPACiodo 4-but-3-enylbenzoate
SMILESC=CCCc1ccc(C(=O)OI)cc1
InChIInChI=1S/C11H11IO2/c1-2-3-4-9-5-7-10(8-6-9)11(13)14-12/h2,5-8H,1,3-4H2
InChIKeyCMYNMJLEPJQYCN-UHFFFAOYSA-N
MW302.11 g/mol
LogP3.31
Rot. Bonds4

About iodo 4-but-3-enylbenzoate

iodo 4-but-3-enylbenzoate (PubChem CID 163491431) has the molecular formula C11H11IO2 and a molecular weight of 302.11 g/mol. Its IUPAC name is iodo 4-but-3-enylbenzoate.

Molecular Properties

Compound Nameiodo 4-but-3-enylbenzoate
PubChem CID163491431
Molecular FormulaC11H11IO2
Molecular Weight302.11 g/mol
Exact Mass301.98
IUPAC Nameiodo 4-but-3-enylbenzoate
SMILESC=CCCc1ccc(C(=O)OI)cc1
InChIInChI=1S/C11H11IO2/c1-2-3-4-9-5-7-10(8-6-9)11(13)14-12/h2,5-8H,1,3-4H2
InChIKeyCMYNMJLEPJQYCN-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) 4-but-3-enylbenzoate
CID 19972225
4-(4-but-3-enylphenyl)butan-2-one
CID 102388020
methyl 4-hex-5-enylbenzoate
CID 15527474
bis(but-3-enyl) benzene-1,4-dicarboxylate
CID 67880179
[4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate
CID 126610402
(4-butylphenyl) 4-hex-5-enylbenzoate
CID 19972212
1,4-bis[(E)-2-(4-but-3-enylphenyl)ethenyl]benzene
CID 19780599
fluoro 4-prop-2-enylbenzoate
CID 20652812
4-but-3-enyl-N-(1,3-thiazol-5-yl)benzamide
CID 166386998
but-3-enylbenzene;silver
CID 174999453
but-3-enyl 4-methylbenzoate
CID 13040417
1-but-3-enyl-4-(4-fluorophenyl)benzene
CID 59812328

Frequently Asked Questions

What is the IUPAC name of iodo 4-but-3-enylbenzoate?
The IUPAC name of iodo 4-but-3-enylbenzoate (CID 163491431) is iodo 4-but-3-enylbenzoate.
What is the SMILES notation for iodo 4-but-3-enylbenzoate?
The canonical SMILES for iodo 4-but-3-enylbenzoate is C=CCCc1ccc(C(=O)OI)cc1.
What is the InChIKey of iodo 4-but-3-enylbenzoate?
The InChIKey is CMYNMJLEPJQYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO2/c1-2-3-4-9-5-7-10(8-6-9)11(13)14-12/h2,5-8H,1,3-4H2.
What are the key properties of iodo 4-but-3-enylbenzoate?
iodo 4-but-3-enylbenzoate has a molecular weight of 302.11 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 4-but-3-enylbenzoate is sourced from PubChem (CID 163491431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).