3-chloro-2-(2-ethylbutoxy)benzaldehyde

C13H17ClO2 — CID 112611417

IUPAC3-chloro-2-(2-ethylbutoxy)benzaldehyde
SMILESCCC(CC)COc1c(Cl)cccc1C=O
InChIInChI=1S/C13H17ClO2/c1-3-10(4-2)9-16-13-11(8-15)6-5-7-12(13)14/h5-8,10H,3-4,9H2,1-2H3
InChIKeyWMOBXSOHMXDYQM-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.97
Rot. Bonds6

About 3-chloro-2-(2-ethylbutoxy)benzaldehyde

3-chloro-2-(2-ethylbutoxy)benzaldehyde (PubChem CID 112611417) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-chloro-2-(2-ethylbutoxy)benzaldehyde.

Molecular Properties

Compound Name3-chloro-2-(2-ethylbutoxy)benzaldehyde
PubChem CID112611417
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name3-chloro-2-(2-ethylbutoxy)benzaldehyde
SMILESCCC(CC)COc1c(Cl)cccc1C=O
InChIInChI=1S/C13H17ClO2/c1-3-10(4-2)9-16-13-11(8-15)6-5-7-12(13)14/h5-8,10H,3-4,9H2,1-2H3
InChIKeyWMOBXSOHMXDYQM-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-(3-ethoxypropoxy)benzaldehyde
CID 112611490
[3-chloro-2-(2-ethylbutoxy)phenyl]methanamine
CID 112607589
3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde
CID 112611214
2-(2-chloro-6-formylphenoxy)acetic acid
CID 91570731
3-chloro-2-[(2-chlorophenyl)methoxy]benzaldehyde
CID 112611328
3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
CID 112611318
2-(2-chloro-6-formylphenoxy)acetamide
CID 112611424
3-chloro-2-[(2-methylphenyl)methoxy]benzaldehyde
CID 112611304
3-chloro-2-(difluoromethoxy)benzaldehyde
CID 112611467
2-ethoxybenzene-1,3-dicarbaldehyde
CID 15757941
4-(2-chloro-6-formylphenoxy)-N-methylbutanamide
CID 112611484
3-(2-chloro-6-formylphenoxy)-N-methylpropanamide
CID 112611514

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-ethylbutoxy)benzaldehyde?
The IUPAC name of 3-chloro-2-(2-ethylbutoxy)benzaldehyde (CID 112611417) is 3-chloro-2-(2-ethylbutoxy)benzaldehyde.
What is the SMILES notation for 3-chloro-2-(2-ethylbutoxy)benzaldehyde?
The canonical SMILES for 3-chloro-2-(2-ethylbutoxy)benzaldehyde is CCC(CC)COc1c(Cl)cccc1C=O.
What is the InChIKey of 3-chloro-2-(2-ethylbutoxy)benzaldehyde?
The InChIKey is WMOBXSOHMXDYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-3-10(4-2)9-16-13-11(8-15)6-5-7-12(13)14/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 3-chloro-2-(2-ethylbutoxy)benzaldehyde?
3-chloro-2-(2-ethylbutoxy)benzaldehyde has a molecular weight of 240.73 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-ethylbutoxy)benzaldehyde is sourced from PubChem (CID 112611417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).