3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)butanal

C13H17ClO2 — CID 117107564

IUPAC3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)butanal
SMILESCc1c(C)c(C(C)CC=O)c(C)c(Cl)c1O
InChIInChI=1S/C13H17ClO2/c1-7(5-6-15)11-8(2)9(3)13(16)12(14)10(11)4/h6-7,16H,5H2,1-4H3
InChIKeyVPEOUBCZBGBXTA-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.66
Rot. Bonds3

About 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)butanal

3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)butanal (PubChem CID 117107564) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)butanal.

Molecular Properties

Compound Name3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)butanal
PubChem CID117107564
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)butanal
SMILESCc1c(C)c(C(C)CC=O)c(C)c(Cl)c1O
InChIInChI=1S/C13H17ClO2/c1-7(5-6-15)11-8(2)9(3)13(16)12(14)10(11)4/h6-7,16H,5H2,1-4H3
InChIKeyVPEOUBCZBGBXTA-UHFFFAOYSA-N
XLogP3.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)butanal?
The IUPAC name of 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)butanal (CID 117107564) is 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)butanal.
What is the SMILES notation for 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)butanal?
The canonical SMILES for 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)butanal is Cc1c(C)c(C(C)CC=O)c(C)c(Cl)c1O.
What is the InChIKey of 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)butanal?
The InChIKey is VPEOUBCZBGBXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-7(5-6-15)11-8(2)9(3)13(16)12(14)10(11)4/h6-7,16H,5H2,1-4H3.
What are the key properties of 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)butanal?
3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)butanal has a molecular weight of 240.73 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)butanal is sourced from PubChem (CID 117107564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).