3-iodo-5-methoxy-2-(2-methylpropoxy)benzaldehyde

C12H15IO3 — CID 100581852

IUPAC3-iodo-5-methoxy-2-(2-methylpropoxy)benzaldehyde
SMILESCOc1cc(I)c(OCC(C)C)c(C=O)c1
InChIInChI=1S/C12H15IO3/c1-8(2)7-16-12-9(6-14)4-10(15-3)5-11(12)13/h4-6,8H,7H2,1-3H3
InChIKeyNKKVZKPHOBMFGM-UHFFFAOYSA-N
MW334.15 g/mol
LogP3.15
Rot. Bonds5

About 3-iodo-5-methoxy-2-(2-methylpropoxy)benzaldehyde

3-iodo-5-methoxy-2-(2-methylpropoxy)benzaldehyde (PubChem CID 100581852) has the molecular formula C12H15IO3 and a molecular weight of 334.15 g/mol. Its IUPAC name is 3-iodo-5-methoxy-2-(2-methylpropoxy)benzaldehyde.

Molecular Properties

Compound Name3-iodo-5-methoxy-2-(2-methylpropoxy)benzaldehyde
PubChem CID100581852
Molecular FormulaC12H15IO3
Molecular Weight334.15 g/mol
Exact Mass334.01
IUPAC Name3-iodo-5-methoxy-2-(2-methylpropoxy)benzaldehyde
SMILESCOc1cc(I)c(OCC(C)C)c(C=O)c1
InChIInChI=1S/C12H15IO3/c1-8(2)7-16-12-9(6-14)4-10(15-3)5-11(12)13/h4-6,8H,7H2,1-3H3
InChIKeyNKKVZKPHOBMFGM-UHFFFAOYSA-N
XLogP3.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(2-methylpropoxy)benzaldehyde
CID 52982918
3-chloro-2-fluoro-5-(2-methylpropoxy)benzaldehyde
CID 171368194
5-(2-methylpropoxy)-2-nitrobenzaldehyde
CID 21469084
3-fluoro-5-methoxy-2-trimethylsilyloxybenzaldehyde
CID 167718769
5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde
CID 100582632
3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde
CID 130900333
5-methoxy-3-(methoxymethyl)phthalaldehyde
CID 86118704
2-(2,2-difluoroethoxy)-5-methoxybenzaldehyde
CID 60922402
3,5-dimethoxy-2-methylbenzaldehyde
CID 10214428
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
3-hydroxy-2,5-diiodo-4-methoxybenzaldehyde
CID 174349151
3-methoxy-5-(2-methylpropoxy)benzonitrile
CID 103566832

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methoxy-2-(2-methylpropoxy)benzaldehyde?
The IUPAC name of 3-iodo-5-methoxy-2-(2-methylpropoxy)benzaldehyde (CID 100581852) is 3-iodo-5-methoxy-2-(2-methylpropoxy)benzaldehyde.
What is the SMILES notation for 3-iodo-5-methoxy-2-(2-methylpropoxy)benzaldehyde?
The canonical SMILES for 3-iodo-5-methoxy-2-(2-methylpropoxy)benzaldehyde is COc1cc(I)c(OCC(C)C)c(C=O)c1.
What is the InChIKey of 3-iodo-5-methoxy-2-(2-methylpropoxy)benzaldehyde?
The InChIKey is NKKVZKPHOBMFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO3/c1-8(2)7-16-12-9(6-14)4-10(15-3)5-11(12)13/h4-6,8H,7H2,1-3H3.
What are the key properties of 3-iodo-5-methoxy-2-(2-methylpropoxy)benzaldehyde?
3-iodo-5-methoxy-2-(2-methylpropoxy)benzaldehyde has a molecular weight of 334.15 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methoxy-2-(2-methylpropoxy)benzaldehyde is sourced from PubChem (CID 100581852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).