3-chloro-4-(2-methylpropyl)benzaldehyde

C11H13ClO — CID 86715140

IUPAC3-chloro-4-(2-methylpropyl)benzaldehyde
SMILESCC(C)Cc1ccc(C=O)cc1Cl
InChIInChI=1S/C11H13ClO/c1-8(2)5-10-4-3-9(7-13)6-11(10)12/h3-4,6-8H,5H2,1-2H3
InChIKeyHTUBEAQKSZEVLS-UHFFFAOYSA-N
MW196.68 g/mol
LogP3.35
Rot. Bonds3

About 3-chloro-4-(2-methylpropyl)benzaldehyde

3-chloro-4-(2-methylpropyl)benzaldehyde (PubChem CID 86715140) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is 3-chloro-4-(2-methylpropyl)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(2-methylpropyl)benzaldehyde
PubChem CID86715140
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name3-chloro-4-(2-methylpropyl)benzaldehyde
SMILESCC(C)Cc1ccc(C=O)cc1Cl
InChIInChI=1S/C11H13ClO/c1-8(2)5-10-4-3-9(7-13)6-11(10)12/h3-4,6-8H,5H2,1-2H3
InChIKeyHTUBEAQKSZEVLS-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 53.35
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 3-chloro-4-(2-methylpropyl)benzaldehyde?
The IUPAC name of 3-chloro-4-(2-methylpropyl)benzaldehyde (CID 86715140) is 3-chloro-4-(2-methylpropyl)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(2-methylpropyl)benzaldehyde?
The canonical SMILES for 3-chloro-4-(2-methylpropyl)benzaldehyde is CC(C)Cc1ccc(C=O)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-methylpropyl)benzaldehyde?
The InChIKey is HTUBEAQKSZEVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO/c1-8(2)5-10-4-3-9(7-13)6-11(10)12/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 3-chloro-4-(2-methylpropyl)benzaldehyde?
3-chloro-4-(2-methylpropyl)benzaldehyde has a molecular weight of 196.68 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methylpropyl)benzaldehyde is sourced from PubChem (CID 86715140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).