3,5-dichloro-2-(3-methylbutoxy)benzaldehyde

C12H14Cl2O2 — CID 43515922

IUPAC3,5-dichloro-2-(3-methylbutoxy)benzaldehyde
SMILESCC(C)CCOc1c(Cl)cc(Cl)cc1C=O
InChIInChI=1S/C12H14Cl2O2/c1-8(2)3-4-16-12-9(7-15)5-10(13)6-11(12)14/h5-8H,3-4H2,1-2H3
InChIKeyOFDBPJBRFJRASE-UHFFFAOYSA-N
MW261.15 g/mol
LogP4.23
Rot. Bonds5

About 3,5-dichloro-2-(3-methylbutoxy)benzaldehyde

3,5-dichloro-2-(3-methylbutoxy)benzaldehyde (PubChem CID 43515922) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 3,5-dichloro-2-(3-methylbutoxy)benzaldehyde.

Molecular Properties

Compound Name3,5-dichloro-2-(3-methylbutoxy)benzaldehyde
PubChem CID43515922
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name3,5-dichloro-2-(3-methylbutoxy)benzaldehyde
SMILESCC(C)CCOc1c(Cl)cc(Cl)cc1C=O
InChIInChI=1S/C12H14Cl2O2/c1-8(2)3-4-16-12-9(7-15)5-10(13)6-11(12)14/h5-8H,3-4H2,1-2H3
InChIKeyOFDBPJBRFJRASE-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 54.23
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

1,3,5-trichloro-2-(3-methylbutoxy)benzene
CID 91691972
3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde
CID 106725141
3-(2,4-dichloro-6-formylphenoxy)-N-propan-2-ylpropanamide
CID 55098579
3,5-dichloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79355476
[3,5-dichloro-2-(3-methylbutoxy)phenyl]methanol
CID 43516162
3,5-dichloro-2-(2-phenylethoxy)benzaldehyde
CID 18353665
3,5-dichloro-2-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]benzaldehyde
CID 106990833
5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde
CID 112620578
3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
CID 112611318
N-butan-2-yl-2-(2,4-dichloro-6-formylphenoxy)acetamide
CID 43516026
tert-butyl 2-(2,4-dichloro-6-formylphenoxy)acetate
CID 18353685
3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde
CID 66153254

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(3-methylbutoxy)benzaldehyde?
The IUPAC name of 3,5-dichloro-2-(3-methylbutoxy)benzaldehyde (CID 43515922) is 3,5-dichloro-2-(3-methylbutoxy)benzaldehyde.
What is the SMILES notation for 3,5-dichloro-2-(3-methylbutoxy)benzaldehyde?
The canonical SMILES for 3,5-dichloro-2-(3-methylbutoxy)benzaldehyde is CC(C)CCOc1c(Cl)cc(Cl)cc1C=O.
What is the InChIKey of 3,5-dichloro-2-(3-methylbutoxy)benzaldehyde?
The InChIKey is OFDBPJBRFJRASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-8(2)3-4-16-12-9(7-15)5-10(13)6-11(12)14/h5-8H,3-4H2,1-2H3.
What are the key properties of 3,5-dichloro-2-(3-methylbutoxy)benzaldehyde?
3,5-dichloro-2-(3-methylbutoxy)benzaldehyde has a molecular weight of 261.15 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-(3-methylbutoxy)benzaldehyde is sourced from PubChem (CID 43515922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).