4-butyl-2-chlorobenzaldehyde

C11H13ClO — CID 106659115

IUPAC4-butyl-2-chlorobenzaldehyde
SMILESCCCCc1ccc(C=O)c(Cl)c1
InChIInChI=1S/C11H13ClO/c1-2-3-4-9-5-6-10(8-13)11(12)7-9/h5-8H,2-4H2,1H3
InChIKeyYSAROMQOCOLSRX-UHFFFAOYSA-N
MW196.68 g/mol
LogP3.50
Rot. Bonds4

About 4-butyl-2-chlorobenzaldehyde

4-butyl-2-chlorobenzaldehyde (PubChem CID 106659115) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is 4-butyl-2-chlorobenzaldehyde.

Molecular Properties

Compound Name4-butyl-2-chlorobenzaldehyde
PubChem CID106659115
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name4-butyl-2-chlorobenzaldehyde
SMILESCCCCc1ccc(C=O)c(Cl)c1
InChIInChI=1S/C11H13ClO/c1-2-3-4-9-5-6-10(8-13)11(12)7-9/h5-8H,2-4H2,1H3
InChIKeyYSAROMQOCOLSRX-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-chlorobenzaldehyde?
The IUPAC name of 4-butyl-2-chlorobenzaldehyde (CID 106659115) is 4-butyl-2-chlorobenzaldehyde.
What is the SMILES notation for 4-butyl-2-chlorobenzaldehyde?
The canonical SMILES for 4-butyl-2-chlorobenzaldehyde is CCCCc1ccc(C=O)c(Cl)c1.
What is the InChIKey of 4-butyl-2-chlorobenzaldehyde?
The InChIKey is YSAROMQOCOLSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO/c1-2-3-4-9-5-6-10(8-13)11(12)7-9/h5-8H,2-4H2,1H3.
What are the key properties of 4-butyl-2-chlorobenzaldehyde?
4-butyl-2-chlorobenzaldehyde has a molecular weight of 196.68 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-chlorobenzaldehyde is sourced from PubChem (CID 106659115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).