4-(3-propan-2-ylphenyl)but-3-enal

C13H16O — CID 170481683

IUPAC4-(3-propan-2-ylphenyl)but-3-enal
SMILESCC(C)c1cccc(C=CCC=O)c1
InChIInChI=1S/C13H16O/c1-11(2)13-8-5-7-12(10-13)6-3-4-9-14/h3,5-11H,4H2,1-2H3
InChIKeyMRIUWAVFYQWZFP-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.41
Rot. Bonds4

About 4-(3-propan-2-ylphenyl)but-3-enal

4-(3-propan-2-ylphenyl)but-3-enal (PubChem CID 170481683) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 4-(3-propan-2-ylphenyl)but-3-enal.

Molecular Properties

Compound Name4-(3-propan-2-ylphenyl)but-3-enal
PubChem CID170481683
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name4-(3-propan-2-ylphenyl)but-3-enal
SMILESCC(C)c1cccc(C=CCC=O)c1
InChIInChI=1S/C13H16O/c1-11(2)13-8-5-7-12(10-13)6-3-4-9-14/h3,5-11H,4H2,1-2H3
InChIKeyMRIUWAVFYQWZFP-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.41
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

1-[(E)-4-methyl-4-[(2-methylpropan-2-yl)oxy]pent-1-enyl]-3-propan-2-ylbenzene
CID 89406215
(2R)-2-methyl-5-(3-propan-2-ylphenyl)pent-4-en-1-ol
CID 91359945
methyl 4-(3-propan-2-ylphenyl)but-3-enoate
CID 170500709
4-(3-propan-2-ylsulfonylphenyl)but-3-enal
CID 170482671
N-[4-(3-propan-2-ylphenyl)but-3-enyl]acetamide
CID 170488487
ethane;1-[(E)-3-methylbut-1-enyl]-3-propan-2-ylbenzene
CID 158762166
4-(3-phenylphenyl)but-3-enal
CID 170482618
4-(3-methylsulfonylphenyl)but-3-enal
CID 170482085
1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene
CID 89406266
4-[3-(sulfanylmethyl)phenyl]but-3-enal
CID 170481387
4-[3-(methylaminomethyl)phenyl]but-3-enal
CID 170481882
4-(3-propoxyphenyl)but-3-enal
CID 170482159

Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-ylphenyl)but-3-enal?
The IUPAC name of 4-(3-propan-2-ylphenyl)but-3-enal (CID 170481683) is 4-(3-propan-2-ylphenyl)but-3-enal.
What is the SMILES notation for 4-(3-propan-2-ylphenyl)but-3-enal?
The canonical SMILES for 4-(3-propan-2-ylphenyl)but-3-enal is CC(C)c1cccc(C=CCC=O)c1.
What is the InChIKey of 4-(3-propan-2-ylphenyl)but-3-enal?
The InChIKey is MRIUWAVFYQWZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-11(2)13-8-5-7-12(10-13)6-3-4-9-14/h3,5-11H,4H2,1-2H3.
What are the key properties of 4-(3-propan-2-ylphenyl)but-3-enal?
4-(3-propan-2-ylphenyl)but-3-enal has a molecular weight of 188.27 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-ylphenyl)but-3-enal is sourced from PubChem (CID 170481683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).