but-2-enyl 3-iodobenzoate

C11H11IO2 — CID 76855292

IUPACbut-2-enyl 3-iodobenzoate
SMILESCC=CCOC(=O)c1cccc(I)c1
InChIInChI=1S/C11H11IO2/c1-2-3-7-14-11(13)9-5-4-6-10(12)8-9/h2-6,8H,7H2,1H3
InChIKeyMTNUNMFHRFCZRD-UHFFFAOYSA-N
MW302.11 g/mol
LogP3.02
Rot. Bonds3

About but-2-enyl 3-iodobenzoate

but-2-enyl 3-iodobenzoate (PubChem CID 76855292) has the molecular formula C11H11IO2 and a molecular weight of 302.11 g/mol. Its IUPAC name is but-2-enyl 3-iodobenzoate.

Molecular Properties

Compound Namebut-2-enyl 3-iodobenzoate
PubChem CID76855292
Molecular FormulaC11H11IO2
Molecular Weight302.11 g/mol
Exact Mass301.98
IUPAC Namebut-2-enyl 3-iodobenzoate
SMILESCC=CCOC(=O)c1cccc(I)c1
InChIInChI=1S/C11H11IO2/c1-2-3-7-14-11(13)9-5-4-6-10(12)8-9/h2-6,8H,7H2,1H3
InChIKeyMTNUNMFHRFCZRD-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 53.02
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

[(E)-but-2-enyl] benzoate
CID 5352600
[(E)-but-2-enyl] 3-(2-methoxyethoxy)benzoate
CID 60568148
[(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate
CID 143301176
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
ethyl 3-but-2-enoxybenzoate
CID 57207462
but-2-enyl 1-methylpyridin-1-ium-3-carboxylate
CID 70623864
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate
CID 2394042
tert-butyl 3-iodobenzoate
CID 18386959
but-2-enyl 3-acetamido-4-methylbenzoate
CID 103598384
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 71900581
[(E)-but-2-enyl] 4-ethoxybenzoate
CID 78830423

Frequently Asked Questions

What is the IUPAC name of but-2-enyl 3-iodobenzoate?
The IUPAC name of but-2-enyl 3-iodobenzoate (CID 76855292) is but-2-enyl 3-iodobenzoate.
What is the SMILES notation for but-2-enyl 3-iodobenzoate?
The canonical SMILES for but-2-enyl 3-iodobenzoate is CC=CCOC(=O)c1cccc(I)c1.
What is the InChIKey of but-2-enyl 3-iodobenzoate?
The InChIKey is MTNUNMFHRFCZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO2/c1-2-3-7-14-11(13)9-5-4-6-10(12)8-9/h2-6,8H,7H2,1H3.
What are the key properties of but-2-enyl 3-iodobenzoate?
but-2-enyl 3-iodobenzoate has a molecular weight of 302.11 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 3-iodobenzoate is sourced from PubChem (CID 76855292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).