3-hydroxy-3-(4-propan-2-ylphenyl)propanal

C12H16O2 — CID 114795189

IUPAC3-hydroxy-3-(4-propan-2-ylphenyl)propanal
SMILESCC(C)c1ccc(C(O)CC=O)cc1
InChIInChI=1S/C12H16O2/c1-9(2)10-3-5-11(6-4-10)12(14)7-8-13/h3-6,8-9,12,14H,7H2,1-2H3
InChIKeyLPSZEBCEBPVXGK-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.43
Rot. Bonds4

About 3-hydroxy-3-(4-propan-2-ylphenyl)propanal

3-hydroxy-3-(4-propan-2-ylphenyl)propanal (PubChem CID 114795189) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-hydroxy-3-(4-propan-2-ylphenyl)propanal.

Molecular Properties

Compound Name3-hydroxy-3-(4-propan-2-ylphenyl)propanal
PubChem CID114795189
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-hydroxy-3-(4-propan-2-ylphenyl)propanal
SMILESCC(C)c1ccc(C(O)CC=O)cc1
InChIInChI=1S/C12H16O2/c1-9(2)10-3-5-11(6-4-10)12(14)7-8-13/h3-6,8-9,12,14H,7H2,1-2H3
InChIKeyLPSZEBCEBPVXGK-UHFFFAOYSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(4-propan-2-ylphenyl)propanal?
The IUPAC name of 3-hydroxy-3-(4-propan-2-ylphenyl)propanal (CID 114795189) is 3-hydroxy-3-(4-propan-2-ylphenyl)propanal.
What is the SMILES notation for 3-hydroxy-3-(4-propan-2-ylphenyl)propanal?
The canonical SMILES for 3-hydroxy-3-(4-propan-2-ylphenyl)propanal is CC(C)c1ccc(C(O)CC=O)cc1.
What is the InChIKey of 3-hydroxy-3-(4-propan-2-ylphenyl)propanal?
The InChIKey is LPSZEBCEBPVXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-9(2)10-3-5-11(6-4-10)12(14)7-8-13/h3-6,8-9,12,14H,7H2,1-2H3.
What are the key properties of 3-hydroxy-3-(4-propan-2-ylphenyl)propanal?
3-hydroxy-3-(4-propan-2-ylphenyl)propanal has a molecular weight of 192.26 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-propan-2-ylphenyl)propanal is sourced from PubChem (CID 114795189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).