2-methyl-3-(4-propan-2-yloxyphenyl)propanal

C13H18O2 — CID 20575607

IUPAC2-methyl-3-(4-propan-2-yloxyphenyl)propanal
SMILESCC(C=O)Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C13H18O2/c1-10(2)15-13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3
InChIKeyPHQTUXNCTKTFQY-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.85
Rot. Bonds5

About 2-methyl-3-(4-propan-2-yloxyphenyl)propanal

2-methyl-3-(4-propan-2-yloxyphenyl)propanal (PubChem CID 20575607) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-methyl-3-(4-propan-2-yloxyphenyl)propanal.

Molecular Properties

Compound Name2-methyl-3-(4-propan-2-yloxyphenyl)propanal
PubChem CID20575607
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-methyl-3-(4-propan-2-yloxyphenyl)propanal
SMILESCC(C=O)Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C13H18O2/c1-10(2)15-13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3
InChIKeyPHQTUXNCTKTFQY-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.85
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

(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019
1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal
CID 87383170
2-methyl-3-(4-trimethylsilylphenyl)propanal
CID 16664989
(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
CID 167484075
2-methyl-3-(4-propan-2-yloxyphenyl)-N-propylpropan-1-amine
CID 64664347
(4-propan-2-yloxyphenyl)methanesulfonamide
CID 115000801
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
methyl (2R)-2-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 131251632
2-[(4-propan-2-yloxyphenyl)methyl]butanoic acid
CID 116930626
3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 82350711
3-(3,4-dimethylphenyl)-2-methylpropanal
CID 64665590
3-bromo-2-(4-propan-2-yloxyphenyl)propanal
CID 174671916

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-propan-2-yloxyphenyl)propanal?
The IUPAC name of 2-methyl-3-(4-propan-2-yloxyphenyl)propanal (CID 20575607) is 2-methyl-3-(4-propan-2-yloxyphenyl)propanal.
What is the SMILES notation for 2-methyl-3-(4-propan-2-yloxyphenyl)propanal?
The canonical SMILES for 2-methyl-3-(4-propan-2-yloxyphenyl)propanal is CC(C=O)Cc1ccc(OC(C)C)cc1.
What is the InChIKey of 2-methyl-3-(4-propan-2-yloxyphenyl)propanal?
The InChIKey is PHQTUXNCTKTFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-10(2)15-13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3.
What are the key properties of 2-methyl-3-(4-propan-2-yloxyphenyl)propanal?
2-methyl-3-(4-propan-2-yloxyphenyl)propanal has a molecular weight of 206.28 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-propan-2-yloxyphenyl)propanal is sourced from PubChem (CID 20575607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).