3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal

C12H15ClO3 — CID 117358740

IUPAC3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal
SMILESCOc1c(O)cc(C)c(C(C)CC=O)c1Cl
InChIInChI=1S/C12H15ClO3/c1-7(4-5-14)10-8(2)6-9(15)12(16-3)11(10)13/h5-7,15H,4H2,1-3H3
InChIKeyIYCCFQQZKNCPLM-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.06
Rot. Bonds4

About 3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal

3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal (PubChem CID 117358740) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal.

Molecular Properties

Compound Name3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal
PubChem CID117358740
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal
SMILESCOc1c(O)cc(C)c(C(C)CC=O)c1Cl
InChIInChI=1S/C12H15ClO3/c1-7(4-5-14)10-8(2)6-9(15)12(16-3)11(10)13/h5-7,15H,4H2,1-3H3
InChIKeyIYCCFQQZKNCPLM-UHFFFAOYSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
CID 117297473
2-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetic acid
CID 117369069
3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal
CID 117354146
2-chloro-4-hydroxy-3-methoxy-6-methylbenzaldehyde
CID 105453176
3-(6-hydroxy-2,3-dimethoxyphenyl)butanal
CID 117321701
3-(3-chloro-2-methoxy-4-methylphenyl)butanal
CID 117326011
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117400418
3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)butanal
CID 117332008
3-(2-hydroxy-4,5-dimethylphenyl)butanal
CID 117283147
3-(3-chloro-2-hydroxy-6-methylphenyl)butanal
CID 117303425
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal
CID 117369112
3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanal
CID 117349239

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal?
The IUPAC name of 3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal (CID 117358740) is 3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal.
What is the SMILES notation for 3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal?
The canonical SMILES for 3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal is COc1c(O)cc(C)c(C(C)CC=O)c1Cl.
What is the InChIKey of 3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal?
The InChIKey is IYCCFQQZKNCPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-7(4-5-14)10-8(2)6-9(15)12(16-3)11(10)13/h5-7,15H,4H2,1-3H3.
What are the key properties of 3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal?
3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal has a molecular weight of 242.70 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal is sourced from PubChem (CID 117358740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).