3-(5-chloro-2-propan-2-ylphenyl)butanal

C13H17ClO — CID 117322645

IUPAC3-(5-chloro-2-propan-2-ylphenyl)butanal
SMILESCC(C)c1ccc(Cl)cc1C(C)CC=O
InChIInChI=1S/C13H17ClO/c1-9(2)12-5-4-11(14)8-13(12)10(3)6-7-15/h4-5,7-10H,6H2,1-3H3
InChIKeyHZYGHOZFLDEFBE-UHFFFAOYSA-N
MW224.73 g/mol
LogP4.16
Rot. Bonds4

About 3-(5-chloro-2-propan-2-ylphenyl)butanal

3-(5-chloro-2-propan-2-ylphenyl)butanal (PubChem CID 117322645) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 3-(5-chloro-2-propan-2-ylphenyl)butanal.

Molecular Properties

Compound Name3-(5-chloro-2-propan-2-ylphenyl)butanal
PubChem CID117322645
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name3-(5-chloro-2-propan-2-ylphenyl)butanal
SMILESCC(C)c1ccc(Cl)cc1C(C)CC=O
InChIInChI=1S/C13H17ClO/c1-9(2)12-5-4-11(14)8-13(12)10(3)6-7-15/h4-5,7-10H,6H2,1-3H3
InChIKeyHZYGHOZFLDEFBE-UHFFFAOYSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-fluorophenyl)butanal
CID 117289601
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
3-(2,4-difluoro-5-propan-2-ylphenyl)butanal
CID 117325497
3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)butanal
CID 117390184
3-(4-bromo-2-ethylphenyl)butanal
CID 117390389
3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal
CID 117329604
2-(5-chloro-2-propan-2-ylphenyl)butanoic acid
CID 84800690
3-(2,4-dichlorophenyl)-3-hydroxypropanal
CID 114795177
2-amino-2-(5-chloro-2-propan-2-ylphenyl)ethanol
CID 84680049
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)butanal
CID 117321627
3-[2-chloro-5-(trifluoromethyl)phenyl]butanal
CID 117380007
3-(3-chloro-2-methoxy-4-methylphenyl)butanal
CID 117326011

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-propan-2-ylphenyl)butanal?
The IUPAC name of 3-(5-chloro-2-propan-2-ylphenyl)butanal (CID 117322645) is 3-(5-chloro-2-propan-2-ylphenyl)butanal.
What is the SMILES notation for 3-(5-chloro-2-propan-2-ylphenyl)butanal?
The canonical SMILES for 3-(5-chloro-2-propan-2-ylphenyl)butanal is CC(C)c1ccc(Cl)cc1C(C)CC=O.
What is the InChIKey of 3-(5-chloro-2-propan-2-ylphenyl)butanal?
The InChIKey is HZYGHOZFLDEFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-9(2)12-5-4-11(14)8-13(12)10(3)6-7-15/h4-5,7-10H,6H2,1-3H3.
What are the key properties of 3-(5-chloro-2-propan-2-ylphenyl)butanal?
3-(5-chloro-2-propan-2-ylphenyl)butanal has a molecular weight of 224.73 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-propan-2-ylphenyl)butanal is sourced from PubChem (CID 117322645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).