3-butyl-2-iodobenzaldehyde

C11H13IO — CID 90214471

IUPAC3-butyl-2-iodobenzaldehyde
SMILESCCCCc1cccc(C=O)c1I
InChIInChI=1S/C11H13IO/c1-2-3-5-9-6-4-7-10(8-13)11(9)12/h4,6-8H,2-3,5H2,1H3
InChIKeyJBBBPCCUCZRFRN-UHFFFAOYSA-N
MW288.13 g/mol
LogP3.45
Rot. Bonds4

About 3-butyl-2-iodobenzaldehyde

3-butyl-2-iodobenzaldehyde (PubChem CID 90214471) has the molecular formula C11H13IO and a molecular weight of 288.13 g/mol. Its IUPAC name is 3-butyl-2-iodobenzaldehyde.

Molecular Properties

Compound Name3-butyl-2-iodobenzaldehyde
PubChem CID90214471
Molecular FormulaC11H13IO
Molecular Weight288.13 g/mol
Exact Mass288.00
IUPAC Name3-butyl-2-iodobenzaldehyde
SMILESCCCCc1cccc(C=O)c1I
InChIInChI=1S/C11H13IO/c1-2-3-5-9-6-4-7-10(8-13)11(9)12/h4,6-8H,2-3,5H2,1H3
InChIKeyJBBBPCCUCZRFRN-UHFFFAOYSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butylbenzaldehyde;1-butyl-2-methylbenzene
CID 88505905
2-butylbenzaldehyde;terephthalaldehyde
CID 174801051
2-[4-(4-butylphenyl)butyl]benzaldehyde
CID 19847933
2,3-dioctylbenzaldehyde
CID 175319778
CID 173140007
CID 173140007
1,3-dibutyl-2-ethylbenzene
CID 22713046
2-fluoro-3-propylbenzaldehyde
CID 174795778
2-butyl-3-methoxybenzaldehyde
CID 86170278
(2-butyl-6-ethenylphenyl)methanamine
CID 70520370
1-butyl-2-chloro-3-ethenylbenzene
CID 174299293
1-butyl-2-chloro-3-ethylbenzene
CID 139904751
CID 159940559
CID 159940559

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-iodobenzaldehyde?
The IUPAC name of 3-butyl-2-iodobenzaldehyde (CID 90214471) is 3-butyl-2-iodobenzaldehyde.
What is the SMILES notation for 3-butyl-2-iodobenzaldehyde?
The canonical SMILES for 3-butyl-2-iodobenzaldehyde is CCCCc1cccc(C=O)c1I.
What is the InChIKey of 3-butyl-2-iodobenzaldehyde?
The InChIKey is JBBBPCCUCZRFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO/c1-2-3-5-9-6-4-7-10(8-13)11(9)12/h4,6-8H,2-3,5H2,1H3.
What are the key properties of 3-butyl-2-iodobenzaldehyde?
3-butyl-2-iodobenzaldehyde has a molecular weight of 288.13 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-iodobenzaldehyde is sourced from PubChem (CID 90214471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).