2-butoxy-5-iodo-3-methylbenzaldehyde

C12H15IO2 — CID 100581502

IUPAC2-butoxy-5-iodo-3-methylbenzaldehyde
SMILESCCCCOc1c(C)cc(I)cc1C=O
InChIInChI=1S/C12H15IO2/c1-3-4-5-15-12-9(2)6-11(13)7-10(12)8-14/h6-8H,3-5H2,1-2H3
InChIKeyOODLYTUAORHXQH-UHFFFAOYSA-N
MW318.15 g/mol
LogP3.59
Rot. Bonds5

About 2-butoxy-5-iodo-3-methylbenzaldehyde

2-butoxy-5-iodo-3-methylbenzaldehyde (PubChem CID 100581502) has the molecular formula C12H15IO2 and a molecular weight of 318.15 g/mol. Its IUPAC name is 2-butoxy-5-iodo-3-methylbenzaldehyde.

Molecular Properties

Compound Name2-butoxy-5-iodo-3-methylbenzaldehyde
PubChem CID100581502
Molecular FormulaC12H15IO2
Molecular Weight318.15 g/mol
Exact Mass318.01
IUPAC Name2-butoxy-5-iodo-3-methylbenzaldehyde
SMILESCCCCOc1c(C)cc(I)cc1C=O
InChIInChI=1S/C12H15IO2/c1-3-4-5-15-12-9(2)6-11(13)7-10(12)8-14/h6-8H,3-5H2,1-2H3
InChIKeyOODLYTUAORHXQH-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-diethoxy-5-iodobenzaldehyde
CID 100582153
2-butoxy-3-chloro-5-fluorobenzaldehyde
CID 90384298
3-bromo-2-butoxy-5-tert-butylbenzaldehyde
CID 87533116
5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
CID 112620620
2-fluoro-5-iodo-3-methylbenzaldehyde
CID 164891132
3,5-difluoro-2-hexoxybenzaldehyde
CID 91657786
2-butoxy-4-methylbenzaldehyde
CID 162455333
2-butoxy-5-methyl-3-pyridin-2-ylbenzaldehyde
CID 175824669
4-butoxy-3-ethoxy-5-iodobenzaldehyde
CID 19617695
2-hexoxy-1,3,5-triiodobenzene
CID 18999254
2-dodecoxy-1,3,5-triiodobenzene
CID 139999122
3-bromo-2-butoxybenzaldehyde
CID 61390829

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-iodo-3-methylbenzaldehyde?
The IUPAC name of 2-butoxy-5-iodo-3-methylbenzaldehyde (CID 100581502) is 2-butoxy-5-iodo-3-methylbenzaldehyde.
What is the SMILES notation for 2-butoxy-5-iodo-3-methylbenzaldehyde?
The canonical SMILES for 2-butoxy-5-iodo-3-methylbenzaldehyde is CCCCOc1c(C)cc(I)cc1C=O.
What is the InChIKey of 2-butoxy-5-iodo-3-methylbenzaldehyde?
The InChIKey is OODLYTUAORHXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO2/c1-3-4-5-15-12-9(2)6-11(13)7-10(12)8-14/h6-8H,3-5H2,1-2H3.
What are the key properties of 2-butoxy-5-iodo-3-methylbenzaldehyde?
2-butoxy-5-iodo-3-methylbenzaldehyde has a molecular weight of 318.15 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-iodo-3-methylbenzaldehyde is sourced from PubChem (CID 100581502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).