2-(3-methoxy-3-methylbutoxy)benzaldehyde

C13H18O3 — CID 103033818

IUPAC2-(3-methoxy-3-methylbutoxy)benzaldehyde
SMILESCOC(C)(C)CCOc1ccccc1C=O
InChIInChI=1S/C13H18O3/c1-13(2,15-3)8-9-16-12-7-5-4-6-11(12)10-14/h4-7,10H,8-9H2,1-3H3
InChIKeyUWJNJIQYUYPWBX-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.69
Rot. Bonds6

About 2-(3-methoxy-3-methylbutoxy)benzaldehyde

2-(3-methoxy-3-methylbutoxy)benzaldehyde (PubChem CID 103033818) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylbutoxy)benzaldehyde.

Molecular Properties

Compound Name2-(3-methoxy-3-methylbutoxy)benzaldehyde
PubChem CID103033818
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-(3-methoxy-3-methylbutoxy)benzaldehyde
SMILESCOC(C)(C)CCOc1ccccc1C=O
InChIInChI=1S/C13H18O3/c1-13(2,15-3)8-9-16-12-7-5-4-6-11(12)10-14/h4-7,10H,8-9H2,1-3H3
InChIKeyUWJNJIQYUYPWBX-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(3-methoxy-3-methylbutoxy)benzaldehyde
CID 103033823
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
[2-(3-methoxy-3-methylbutoxy)phenyl]methanol
CID 102975241
2-(2-hydroxy-2-methylpropoxy)benzaldehyde
CID 60884222
4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde
CID 102974983
N-[[2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 103032778
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
5-(3-methoxy-3-methylbutoxy)pyridine-2-carbaldehyde
CID 103033835
2-bromo-3-(3-methoxy-3-methylbutoxy)pyridine
CID 102975066
2-[(4-tert-butylphenyl)methoxy]benzaldehyde
CID 22359834
2-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]benzaldehyde
CID 175203615
2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde
CID 22685837

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methylbutoxy)benzaldehyde?
The IUPAC name of 2-(3-methoxy-3-methylbutoxy)benzaldehyde (CID 103033818) is 2-(3-methoxy-3-methylbutoxy)benzaldehyde.
What is the SMILES notation for 2-(3-methoxy-3-methylbutoxy)benzaldehyde?
The canonical SMILES for 2-(3-methoxy-3-methylbutoxy)benzaldehyde is COC(C)(C)CCOc1ccccc1C=O.
What is the InChIKey of 2-(3-methoxy-3-methylbutoxy)benzaldehyde?
The InChIKey is UWJNJIQYUYPWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-13(2,15-3)8-9-16-12-7-5-4-6-11(12)10-14/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-(3-methoxy-3-methylbutoxy)benzaldehyde?
2-(3-methoxy-3-methylbutoxy)benzaldehyde has a molecular weight of 222.28 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylbutoxy)benzaldehyde is sourced from PubChem (CID 103033818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).