2-chloro-6-(4-methoxybutoxy)benzaldehyde

C12H15ClO3 — CID 104647699

IUPAC2-chloro-6-(4-methoxybutoxy)benzaldehyde
SMILESCOCCCCOc1cccc(Cl)c1C=O
InChIInChI=1S/C12H15ClO3/c1-15-7-2-3-8-16-12-6-4-5-11(13)10(12)9-14/h4-6,9H,2-3,7-8H2,1H3
InChIKeyQHTXQWJUSBZATJ-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.96
Rot. Bonds7

About 2-chloro-6-(4-methoxybutoxy)benzaldehyde

2-chloro-6-(4-methoxybutoxy)benzaldehyde (PubChem CID 104647699) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 2-chloro-6-(4-methoxybutoxy)benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(4-methoxybutoxy)benzaldehyde
PubChem CID104647699
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name2-chloro-6-(4-methoxybutoxy)benzaldehyde
SMILESCOCCCCOc1cccc(Cl)c1C=O
InChIInChI=1S/C12H15ClO3/c1-15-7-2-3-8-16-12-6-4-5-11(13)10(12)9-14/h4-6,9H,2-3,7-8H2,1H3
InChIKeyQHTXQWJUSBZATJ-UHFFFAOYSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-heptoxybenzaldehyde
CID 45282902
2-chloro-6-(2-ethylsulfonylethoxy)benzaldehyde
CID 60790501
2-chloro-6-(2-phenoxyethoxy)benzaldehyde
CID 28603977
1-chloro-2-(4-methoxybutoxy)benzene
CID 59339544
2-chloro-6-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79355688
2-[2-[benzyl(methyl)amino]ethoxy]-6-chlorobenzaldehyde
CID 18933661
2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde
CID 66156027
2-chloro-6-(2-methylbutoxy)benzaldehyde
CID 62104198
2-chloro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzaldehyde
CID 54989930
2-chloro-6-[(4-chlorophenyl)methoxy]benzaldehyde
CID 60791930
2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde
CID 114459538
2-chloro-6-[(3,4-dimethoxyphenyl)methoxy]benzaldehyde
CID 60790504

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-methoxybutoxy)benzaldehyde?
The IUPAC name of 2-chloro-6-(4-methoxybutoxy)benzaldehyde (CID 104647699) is 2-chloro-6-(4-methoxybutoxy)benzaldehyde.
What is the SMILES notation for 2-chloro-6-(4-methoxybutoxy)benzaldehyde?
The canonical SMILES for 2-chloro-6-(4-methoxybutoxy)benzaldehyde is COCCCCOc1cccc(Cl)c1C=O.
What is the InChIKey of 2-chloro-6-(4-methoxybutoxy)benzaldehyde?
The InChIKey is QHTXQWJUSBZATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-15-7-2-3-8-16-12-6-4-5-11(13)10(12)9-14/h4-6,9H,2-3,7-8H2,1H3.
What are the key properties of 2-chloro-6-(4-methoxybutoxy)benzaldehyde?
2-chloro-6-(4-methoxybutoxy)benzaldehyde has a molecular weight of 242.70 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-methoxybutoxy)benzaldehyde is sourced from PubChem (CID 104647699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).