3,5-dichloro-2-(3-methylbut-2-enoxy)benzaldehyde

C12H12Cl2O2 — CID 11010690

IUPAC3,5-dichloro-2-(3-methylbut-2-enoxy)benzaldehyde
SMILESCC(C)=CCOc1c(Cl)cc(Cl)cc1C=O
InChIInChI=1S/C12H12Cl2O2/c1-8(2)3-4-16-12-9(7-15)5-10(13)6-11(12)14/h3,5-7H,4H2,1-2H3
InChIKeyORIBFIVLROXPMW-UHFFFAOYSA-N
MW259.13 g/mol
LogP4.15
Rot. Bonds4

About 3,5-dichloro-2-(3-methylbut-2-enoxy)benzaldehyde

3,5-dichloro-2-(3-methylbut-2-enoxy)benzaldehyde (PubChem CID 11010690) has the molecular formula C12H12Cl2O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is 3,5-dichloro-2-(3-methylbut-2-enoxy)benzaldehyde.

Molecular Properties

Compound Name3,5-dichloro-2-(3-methylbut-2-enoxy)benzaldehyde
PubChem CID11010690
Molecular FormulaC12H12Cl2O2
Molecular Weight259.13 g/mol
Exact Mass258.02
IUPAC Name3,5-dichloro-2-(3-methylbut-2-enoxy)benzaldehyde
SMILESCC(C)=CCOc1c(Cl)cc(Cl)cc1C=O
InChIInChI=1S/C12H12Cl2O2/c1-8(2)3-4-16-12-9(7-15)5-10(13)6-11(12)14/h3,5-7H,4H2,1-2H3
InChIKeyORIBFIVLROXPMW-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(3-methylbut-2-enoxy)benzaldehyde?
The IUPAC name of 3,5-dichloro-2-(3-methylbut-2-enoxy)benzaldehyde (CID 11010690) is 3,5-dichloro-2-(3-methylbut-2-enoxy)benzaldehyde.
What is the SMILES notation for 3,5-dichloro-2-(3-methylbut-2-enoxy)benzaldehyde?
The canonical SMILES for 3,5-dichloro-2-(3-methylbut-2-enoxy)benzaldehyde is CC(C)=CCOc1c(Cl)cc(Cl)cc1C=O.
What is the InChIKey of 3,5-dichloro-2-(3-methylbut-2-enoxy)benzaldehyde?
The InChIKey is ORIBFIVLROXPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O2/c1-8(2)3-4-16-12-9(7-15)5-10(13)6-11(12)14/h3,5-7H,4H2,1-2H3.
What are the key properties of 3,5-dichloro-2-(3-methylbut-2-enoxy)benzaldehyde?
3,5-dichloro-2-(3-methylbut-2-enoxy)benzaldehyde has a molecular weight of 259.13 g/mol, XLogP of 4.15, 4 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-methylbut-2-enoxy)benzaldehyde is sourced from PubChem (CID 11010690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).