2-(4-tert-butylphenoxy)propanal

C13H18O2 — CID 163955562

IUPAC2-(4-tert-butylphenoxy)propanal
SMILESCC(C=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H18O2/c1-10(9-14)15-12-7-5-11(6-8-12)13(2,3)4/h5-10H,1-4H3
InChIKeySDAXNLVKXUEBIP-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.95
Rot. Bonds3

About 2-(4-tert-butylphenoxy)propanal

2-(4-tert-butylphenoxy)propanal (PubChem CID 163955562) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)propanal.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)propanal
PubChem CID163955562
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-(4-tert-butylphenoxy)propanal
SMILESCC(C=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H18O2/c1-10(9-14)15-12-7-5-11(6-8-12)13(2,3)4/h5-10H,1-4H3
InChIKeySDAXNLVKXUEBIP-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.95
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

(2R)-2-(4-methoxyphenoxy)propanal
CID 53381044
1-tert-butyl-4-(3-methylbutan-2-yloxy)benzene
CID 142044408
(4-tert-butylphenyl) formate
CID 15727718
2-(4-tert-butylphenoxy)propanoate
CID 71431991
N-[2-(4-tert-butylphenoxy)propyl]-2-methylpropan-1-amine
CID 63496080
2-(4-tert-butylphenoxy)-N-propan-2-ylpropanamide
CID 16620513
2,2-bis(4-tert-butylphenyl)acetaldehyde
CID 19958795
2-(4-tert-butylphenoxy)-N,N-diethylpropanamide
CID 19204171
(2R)-2-(4-tert-butylphenoxy)-N-ethylpropanamide
CID 94033716
bis[3-(4-tert-butylphenoxy)-4-chloropentan-2-yl] sulfite
CID 23616643
N-[2-(4-tert-butylphenoxy)propyl]pentan-1-amine
CID 63505573
2-[[2-methyl-2-(4-propan-2-yloxyphenyl)propyl]amino]acetaldehyde
CID 115223542

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)propanal?
The IUPAC name of 2-(4-tert-butylphenoxy)propanal (CID 163955562) is 2-(4-tert-butylphenoxy)propanal.
What is the SMILES notation for 2-(4-tert-butylphenoxy)propanal?
The canonical SMILES for 2-(4-tert-butylphenoxy)propanal is CC(C=O)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)propanal?
The InChIKey is SDAXNLVKXUEBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-10(9-14)15-12-7-5-11(6-8-12)13(2,3)4/h5-10H,1-4H3.
What are the key properties of 2-(4-tert-butylphenoxy)propanal?
2-(4-tert-butylphenoxy)propanal has a molecular weight of 206.28 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)propanal is sourced from PubChem (CID 163955562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).