3-(4-tert-butylphenyl)propanal

C26H36O2 — CID 87303470

IUPAC3-(4-tert-butylphenyl)propanal
SMILESCC(C)(C)c1ccc(CCC=O)cc1.CC(C)(C)c1ccc(CCC=O)cc1
InChIInChI=1S/2C13H18O/c2*1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h2*6-10H,4-5H2,1-3H3
InChIKeyCFTABRIKSNGASP-UHFFFAOYSA-N
MW380.57 g/mol
LogP6.23
Rot. Bonds6

About 3-(4-tert-butylphenyl)propanal

3-(4-tert-butylphenyl)propanal (PubChem CID 87303470) has the molecular formula C26H36O2 and a molecular weight of 380.57 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)propanal.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)propanal
PubChem CID87303470
Molecular FormulaC26H36O2
Molecular Weight380.57 g/mol
Exact Mass380.27
IUPAC Name3-(4-tert-butylphenyl)propanal
SMILESCC(C)(C)c1ccc(CCC=O)cc1.CC(C)(C)c1ccc(CCC=O)cc1
InChIInChI=1S/2C13H18O/c2*1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h2*6-10H,4-5H2,1-3H3
InChIKeyCFTABRIKSNGASP-UHFFFAOYSA-N
XLogP6.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.23
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

3-[4-[difluoro(phosphanyl)methyl]phenyl]propanal
CID 139394891
N-[3-(4-tert-butylphenyl)propylidene]hydroxylamine
CID 5154465
3-(4-chlorophenyl)propanal;ethane
CID 142069464
3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanal
CID 87800452
3-(4-chlorophenyl)propanal;dihydrochloride
CID 141114380
3-(4-acetylphenyl)propanal
CID 11030349
3-(4-pentan-3-ylphenyl)propanal
CID 117292920
N-[(4-tert-butylphenyl)methyl]-N-methylformamide
CID 64992471
N'-[2-(4-tert-butylphenyl)ethyl]methanediamine
CID 115225996
N'-[2-(4-tert-butylphenyl)ethyl]-N-methylmethanediamine
CID 115227117
tris[2-(4-tert-butylphenyl)ethyl]-sulfanylidene-λ5-phosphane
CID 122379311
1-tert-butyl-4-(2-methoxyethyl)benzene
CID 67201808

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)propanal?
The IUPAC name of 3-(4-tert-butylphenyl)propanal (CID 87303470) is 3-(4-tert-butylphenyl)propanal.
What is the SMILES notation for 3-(4-tert-butylphenyl)propanal?
The canonical SMILES for 3-(4-tert-butylphenyl)propanal is CC(C)(C)c1ccc(CCC=O)cc1.CC(C)(C)c1ccc(CCC=O)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)propanal?
The InChIKey is CFTABRIKSNGASP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18O/c2*1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h2*6-10H,4-5H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)propanal?
3-(4-tert-butylphenyl)propanal has a molecular weight of 380.57 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)propanal is sourced from PubChem (CID 87303470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).