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

C12H15ClO2 — CID 117326011

IUPAC3-(3-chloro-2-methoxy-4-methylphenyl)butanal
SMILESCOc1c(C(C)CC=O)ccc(C)c1Cl
InChIInChI=1S/C12H15ClO2/c1-8(6-7-14)10-5-4-9(2)11(13)12(10)15-3/h4-5,7-8H,6H2,1-3H3
InChIKeyRUHZECLBKNPKDO-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.35
Rot. Bonds4

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

3-(3-chloro-2-methoxy-4-methylphenyl)butanal (PubChem CID 117326011) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxy-4-methylphenyl)butanal.

Molecular Properties

Compound Name3-(3-chloro-2-methoxy-4-methylphenyl)butanal
PubChem CID117326011
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name3-(3-chloro-2-methoxy-4-methylphenyl)butanal
SMILESCOc1c(C(C)CC=O)ccc(C)c1Cl
InChIInChI=1S/C12H15ClO2/c1-8(6-7-14)10-5-4-9(2)11(13)12(10)15-3/h4-5,7-8H,6H2,1-3H3
InChIKeyRUHZECLBKNPKDO-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal
CID 117354146
3-(2,4-dimethoxy-3-methylphenyl)butanal
CID 117318171
3-[3-(difluoromethyl)-2-methoxyphenyl]butanal
CID 117328540
(4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal
CID 10847418
3-(2-fluoro-3,4-dimethoxy-5-methylphenyl)butanal
CID 117353374
3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal
CID 117358740
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117400418
3-(2-chloro-6-fluoro-3-methylphenyl)butanal
CID 117305966
3-(2-hydroxy-3,4-dimethylphenyl)butanal
CID 117283131
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal
CID 117369112
3-(2,4-dimethoxyphenyl)butanal
CID 83834095

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxy-4-methylphenyl)butanal?
The IUPAC name of 3-(3-chloro-2-methoxy-4-methylphenyl)butanal (CID 117326011) is 3-(3-chloro-2-methoxy-4-methylphenyl)butanal.
What is the SMILES notation for 3-(3-chloro-2-methoxy-4-methylphenyl)butanal?
The canonical SMILES for 3-(3-chloro-2-methoxy-4-methylphenyl)butanal is COc1c(C(C)CC=O)ccc(C)c1Cl.
What is the InChIKey of 3-(3-chloro-2-methoxy-4-methylphenyl)butanal?
The InChIKey is RUHZECLBKNPKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-8(6-7-14)10-5-4-9(2)11(13)12(10)15-3/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 3-(3-chloro-2-methoxy-4-methylphenyl)butanal?
3-(3-chloro-2-methoxy-4-methylphenyl)butanal has a molecular weight of 226.70 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methoxy-4-methylphenyl)butanal is sourced from PubChem (CID 117326011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).