3-(3-chloro-2-hydroxy-6-methylphenyl)butanal

C11H13ClO2 — CID 117303425

IUPAC3-(3-chloro-2-hydroxy-6-methylphenyl)butanal
SMILESCc1ccc(Cl)c(O)c1C(C)CC=O
InChIInChI=1S/C11H13ClO2/c1-7-3-4-9(12)11(14)10(7)8(2)5-6-13/h3-4,6,8,14H,5H2,1-2H3
InChIKeyCEWLMLAKAQOCOG-UHFFFAOYSA-N
MW212.68 g/mol
LogP3.05
Rot. Bonds3

About 3-(3-chloro-2-hydroxy-6-methylphenyl)butanal

3-(3-chloro-2-hydroxy-6-methylphenyl)butanal (PubChem CID 117303425) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 3-(3-chloro-2-hydroxy-6-methylphenyl)butanal.

Molecular Properties

Compound Name3-(3-chloro-2-hydroxy-6-methylphenyl)butanal
PubChem CID117303425
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name3-(3-chloro-2-hydroxy-6-methylphenyl)butanal
SMILESCc1ccc(Cl)c(O)c1C(C)CC=O
InChIInChI=1S/C11H13ClO2/c1-7-3-4-9(12)11(14)10(7)8(2)5-6-13/h3-4,6,8,14H,5H2,1-2H3
InChIKeyCEWLMLAKAQOCOG-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-6-fluoro-2-hydroxyphenyl)butanal
CID 117308639
3-(2-chloro-6-fluoro-3-methylphenyl)butanal
CID 117305966
3-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)butanal
CID 117107564
3-(2-hydroxy-3,4-dimethylphenyl)butanal
CID 117283131
3-(2-bromo-3-chloro-6-fluorophenyl)butanal
CID 117448550
3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117394946
3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal
CID 117358740
3-(3-chloro-4-hydroxyphenyl)butanal
CID 117288100
3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal
CID 117342881
3-[2-methyl-6-(trifluoromethyl)phenyl]butanal
CID 117332264
3-(3-chloro-2-methoxy-4-methylphenyl)butanal
CID 117326011
3-[2-chloro-5-(trifluoromethyl)phenyl]butanal
CID 117380007

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-hydroxy-6-methylphenyl)butanal?
The IUPAC name of 3-(3-chloro-2-hydroxy-6-methylphenyl)butanal (CID 117303425) is 3-(3-chloro-2-hydroxy-6-methylphenyl)butanal.
What is the SMILES notation for 3-(3-chloro-2-hydroxy-6-methylphenyl)butanal?
The canonical SMILES for 3-(3-chloro-2-hydroxy-6-methylphenyl)butanal is Cc1ccc(Cl)c(O)c1C(C)CC=O.
What is the InChIKey of 3-(3-chloro-2-hydroxy-6-methylphenyl)butanal?
The InChIKey is CEWLMLAKAQOCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-7-3-4-9(12)11(14)10(7)8(2)5-6-13/h3-4,6,8,14H,5H2,1-2H3.
What are the key properties of 3-(3-chloro-2-hydroxy-6-methylphenyl)butanal?
3-(3-chloro-2-hydroxy-6-methylphenyl)butanal has a molecular weight of 212.68 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-hydroxy-6-methylphenyl)butanal is sourced from PubChem (CID 117303425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).