3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde

C12H13ClO2 — CID 112611214

IUPAC3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde
SMILESCC(C)=CCOc1c(Cl)cccc1C=O
InChIInChI=1S/C12H13ClO2/c1-9(2)6-7-15-12-10(8-14)4-3-5-11(12)13/h3-6,8H,7H2,1-2H3
InChIKeyRDZNUFQIUIAUBE-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.50
Rot. Bonds4

About 3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde

3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde (PubChem CID 112611214) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde.

Molecular Properties

Compound Name3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde
PubChem CID112611214
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde
SMILESCC(C)=CCOc1c(Cl)cccc1C=O
InChIInChI=1S/C12H13ClO2/c1-9(2)6-7-15-12-10(8-14)4-3-5-11(12)13/h3-6,8H,7H2,1-2H3
InChIKeyRDZNUFQIUIAUBE-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.50
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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Related Compounds

2-(2-chloro-6-formylphenoxy)acetic acid
CID 91570731
3-chloro-2-(3-ethoxypropoxy)benzaldehyde
CID 112611490
2-(2-chloro-6-formylphenoxy)acetamide
CID 112611424
3-chloro-2-(2-ethylbutoxy)benzaldehyde
CID 112611417
3-chloro-2-[(2-chlorophenyl)methoxy]benzaldehyde
CID 112611328
4-(2-chloro-6-formylphenoxy)-N-methylbutanamide
CID 112611484
3-(2-chloro-6-formylphenoxy)-N-methylpropanamide
CID 112611514
3-chloro-2-[(2-methylphenyl)methoxy]benzaldehyde
CID 112611304
3-chloro-2-[(1-hydroxycyclohexyl)methoxy]benzaldehyde
CID 112611355
3-chloro-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
CID 112611318
3-chloro-2-[(2,5-dichlorophenyl)methoxy]benzaldehyde
CID 112611220
3-chloro-2-(1,3-thiazol-2-ylmethoxy)benzaldehyde
CID 112611324

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde?
The IUPAC name of 3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde (CID 112611214) is 3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde.
What is the SMILES notation for 3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde?
The canonical SMILES for 3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde is CC(C)=CCOc1c(Cl)cccc1C=O.
What is the InChIKey of 3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde?
The InChIKey is RDZNUFQIUIAUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-9(2)6-7-15-12-10(8-14)4-3-5-11(12)13/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde?
3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde has a molecular weight of 224.69 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3-methylbut-2-enoxy)benzaldehyde is sourced from PubChem (CID 112611214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).