2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde

C12H16O — CID 87494149

IUPAC2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde
SMILESCc1ccc(C(C)C)cc1CC=O
InChIInChI=1S/C12H16O/c1-9(2)11-5-4-10(3)12(8-11)6-7-13/h4-5,7-9H,6H2,1-3H3
InChIKeyDKBPWKUUGGCCLW-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.86
Rot. Bonds3

About 2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde

2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde (PubChem CID 87494149) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde
PubChem CID87494149
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde
SMILESCc1ccc(C(C)C)cc1CC=O
InChIInChI=1S/C12H16O/c1-9(2)11-5-4-10(3)12(8-11)6-7-13/h4-5,7-9H,6H2,1-3H3
InChIKeyDKBPWKUUGGCCLW-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-5-propan-2-ylphenyl)methanethiol
CID 21131530
2-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propan-1-amine
CID 143689157
N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]propan-2-amine
CID 117044047
N-[(2-methyl-5-propan-2-ylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206474
N-ethyl-N'-[2-(2-methyl-5-propan-2-ylphenyl)ethyl]ethane-1,2-diamine
CID 115206022
N-methyl-N-[(2-methyl-5-propan-2-ylphenyl)methyl]carbamoyl chloride
CID 115194809
3-methyl-2-[(2-methyl-5-propan-2-ylphenyl)methyl]butanoic acid
CID 116930702
N-methyl-N'-[(2-methyl-5-propan-2-ylphenyl)methyl]propane-1,3-diamine
CID 115197860
1-methyl-2-(2-phenylethyl)-4-propan-2-ylbenzene
CID 142112281
1-[(2-methyl-5-propan-2-ylphenyl)methyl]cyclopropan-1-amine
CID 117292095
4-(2-methyl-5-propan-2-ylphenyl)butan-1-amine
CID 96657410
(E)-4-[2-(2-methyl-5-propan-2-ylphenyl)ethylamino]but-2-enoic acid
CID 115237295

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde?
The IUPAC name of 2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde (CID 87494149) is 2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde.
What is the SMILES notation for 2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde?
The canonical SMILES for 2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde is Cc1ccc(C(C)C)cc1CC=O.
What is the InChIKey of 2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde?
The InChIKey is DKBPWKUUGGCCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-9(2)11-5-4-10(3)12(8-11)6-7-13/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde?
2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde has a molecular weight of 176.26 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-propan-2-ylphenyl)acetaldehyde is sourced from PubChem (CID 87494149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).