1-tert-butyl-3,5-dimethylbenzene;propanal

C15H24O — CID 174916459

IUPAC1-tert-butyl-3,5-dimethylbenzene;propanal
SMILESCCC=O.Cc1cc(C)cc(C(C)(C)C)c1
InChIInChI=1S/C12H18.C3H6O/c1-9-6-10(2)8-11(7-9)12(3,4)5;1-2-3-4/h6-8H,1-5H3;3H,2H2,1H3
InChIKeyOWXXXPTZSNAVDI-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.20
Rot. Bonds1

About 1-tert-butyl-3,5-dimethylbenzene;propanal

1-tert-butyl-3,5-dimethylbenzene;propanal (PubChem CID 174916459) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 1-tert-butyl-3,5-dimethylbenzene;propanal.

Molecular Properties

Compound Name1-tert-butyl-3,5-dimethylbenzene;propanal
PubChem CID174916459
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name1-tert-butyl-3,5-dimethylbenzene;propanal
SMILESCCC=O.Cc1cc(C)cc(C(C)(C)C)c1
InChIInChI=1S/C12H18.C3H6O/c1-9-6-10(2)8-11(7-9)12(3,4)5;1-2-3-4/h6-8H,1-5H3;3H,2H2,1H3
InChIKeyOWXXXPTZSNAVDI-UHFFFAOYSA-N
XLogP4.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-dimethylbenzene;propanal?
The IUPAC name of 1-tert-butyl-3,5-dimethylbenzene;propanal (CID 174916459) is 1-tert-butyl-3,5-dimethylbenzene;propanal.
What is the SMILES notation for 1-tert-butyl-3,5-dimethylbenzene;propanal?
The canonical SMILES for 1-tert-butyl-3,5-dimethylbenzene;propanal is CCC=O.Cc1cc(C)cc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3,5-dimethylbenzene;propanal?
The InChIKey is OWXXXPTZSNAVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C3H6O/c1-9-6-10(2)8-11(7-9)12(3,4)5;1-2-3-4/h6-8H,1-5H3;3H,2H2,1H3.
What are the key properties of 1-tert-butyl-3,5-dimethylbenzene;propanal?
1-tert-butyl-3,5-dimethylbenzene;propanal has a molecular weight of 220.36 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-dimethylbenzene;propanal is sourced from PubChem (CID 174916459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).