3-methyl-2-(4-propan-2-ylphenyl)butanal

C14H20O — CID 82040129

IUPAC3-methyl-2-(4-propan-2-ylphenyl)butanal
SMILESCC(C)c1ccc(C(C=O)C(C)C)cc1
InChIInChI=1S/C14H20O/c1-10(2)12-5-7-13(8-6-12)14(9-15)11(3)4/h5-11,14H,1-4H3
InChIKeyPSMIKMVJXMWYSL-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.75
Rot. Bonds4

About 3-methyl-2-(4-propan-2-ylphenyl)butanal

3-methyl-2-(4-propan-2-ylphenyl)butanal (PubChem CID 82040129) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 3-methyl-2-(4-propan-2-ylphenyl)butanal.

Molecular Properties

Compound Name3-methyl-2-(4-propan-2-ylphenyl)butanal
PubChem CID82040129
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name3-methyl-2-(4-propan-2-ylphenyl)butanal
SMILESCC(C)c1ccc(C(C=O)C(C)C)cc1
InChIInChI=1S/C14H20O/c1-10(2)12-5-7-13(8-6-12)14(9-15)11(3)4/h5-11,14H,1-4H3
InChIKeyPSMIKMVJXMWYSL-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.75
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-(4-fluorophenyl)-3-methylbutanal
CID 52983748
2-(4-chloro-3-fluorophenyl)-3-methylbutanal
CID 83835556
2-(3-chloro-4-methoxyphenyl)-3-methylbutanal
CID 82081027
4-propan-2-ylbenzaldehyde
CID 326
2-methyl-3-(4-propan-2-ylphenyl)propanal
CID 517827
formic acid;1-methyl-4-propan-2-ylbenzene
CID 145124547
ethane;iodomethane;4-propan-2-ylbenzaldehyde
CID 145474217
2-methyl-4-(4-propan-2-ylphenyl)butanal
CID 64665585
1-(1-fluoro-2-methylpropyl)-4-propan-2-ylbenzene
CID 58964096
1,4-di(propan-2-yl)benzene;phosphoric acid
CID 174794178
3-hydroxy-3-(4-propan-2-ylphenyl)propanal
CID 114795189
1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene
CID 94675608

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-propan-2-ylphenyl)butanal?
The IUPAC name of 3-methyl-2-(4-propan-2-ylphenyl)butanal (CID 82040129) is 3-methyl-2-(4-propan-2-ylphenyl)butanal.
What is the SMILES notation for 3-methyl-2-(4-propan-2-ylphenyl)butanal?
The canonical SMILES for 3-methyl-2-(4-propan-2-ylphenyl)butanal is CC(C)c1ccc(C(C=O)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-(4-propan-2-ylphenyl)butanal?
The InChIKey is PSMIKMVJXMWYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-10(2)12-5-7-13(8-6-12)14(9-15)11(3)4/h5-11,14H,1-4H3.
What are the key properties of 3-methyl-2-(4-propan-2-ylphenyl)butanal?
3-methyl-2-(4-propan-2-ylphenyl)butanal has a molecular weight of 204.31 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-propan-2-ylphenyl)butanal is sourced from PubChem (CID 82040129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).