2-(3-chloro-4-methoxyphenyl)-3-methylbutanal

C12H15ClO2 — CID 82081027

IUPAC2-(3-chloro-4-methoxyphenyl)-3-methylbutanal
SMILESCOc1ccc(C(C=O)C(C)C)cc1Cl
InChIInChI=1S/C12H15ClO2/c1-8(2)10(7-14)9-4-5-12(15-3)11(13)6-9/h4-8,10H,1-3H3
InChIKeyHKJYPJJLVQNFJU-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.29
Rot. Bonds4

About 2-(3-chloro-4-methoxyphenyl)-3-methylbutanal

2-(3-chloro-4-methoxyphenyl)-3-methylbutanal (PubChem CID 82081027) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-3-methylbutanal.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-3-methylbutanal
PubChem CID82081027
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name2-(3-chloro-4-methoxyphenyl)-3-methylbutanal
SMILESCOc1ccc(C(C=O)C(C)C)cc1Cl
InChIInChI=1S/C12H15ClO2/c1-8(2)10(7-14)9-4-5-12(15-3)11(13)6-9/h4-8,10H,1-3H3
InChIKeyHKJYPJJLVQNFJU-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
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

(1R,2S)-1-(3-chloro-4-methoxyphenyl)propane-1,2-diol
CID 10353281
N-chloro-1-(3-chloro-4-methoxyphenyl)ethanamine
CID 123395462
1-(3-chloro-4-methoxyphenyl)ethylazanium chloride
CID 10560966
3-(3-chloro-4-methoxyphenyl)-3-hydroxy-2-methylpropanoic acid
CID 65026320
2-(3-chloro-4-methoxyphenyl)propan-1-amine
CID 14579475
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
1-(3-chloro-4-methoxyphenyl)-2-methylpentan-1-ol
CID 61100359
1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene
CID 107980802
methyl (2R)-2-amino-2-(3-chloro-4-methoxyphenyl)acetate
CID 7278759
1,3-dichloro-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene
CID 55198869
2-chloro-4-[chloro-(4-methylphenyl)methyl]-1-methoxybenzene
CID 55198679
4-(1-bromo-2,2-difluoroethyl)-2-chloro-1-methoxybenzene
CID 103514473

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-3-methylbutanal?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-3-methylbutanal (CID 82081027) is 2-(3-chloro-4-methoxyphenyl)-3-methylbutanal.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-3-methylbutanal?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-3-methylbutanal is COc1ccc(C(C=O)C(C)C)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-3-methylbutanal?
The InChIKey is HKJYPJJLVQNFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-8(2)10(7-14)9-4-5-12(15-3)11(13)6-9/h4-8,10H,1-3H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-3-methylbutanal?
2-(3-chloro-4-methoxyphenyl)-3-methylbutanal has a molecular weight of 226.70 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-3-methylbutanal is sourced from PubChem (CID 82081027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).