1,2-diethylbenzene;propanal

C13H20O — CID 174478177

IUPAC1,2-diethylbenzene;propanal
SMILESCCC=O.CCc1ccccc1CC
InChIInChI=1S/C10H14.C3H6O/c1-3-9-7-5-6-8-10(9)4-2;1-2-3-4/h5-8H,3-4H2,1-2H3;3H,2H2,1H3
InChIKeyHCPHLUOYNBHKED-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.41
Rot. Bonds3

About 1,2-diethylbenzene;propanal

1,2-diethylbenzene;propanal (PubChem CID 174478177) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 1,2-diethylbenzene;propanal.

Molecular Properties

Compound Name1,2-diethylbenzene;propanal
PubChem CID174478177
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name1,2-diethylbenzene;propanal
SMILESCCC=O.CCc1ccccc1CC
InChIInChI=1S/C10H14.C3H6O/c1-3-9-7-5-6-8-10(9)4-2;1-2-3-4/h5-8H,3-4H2,1-2H3;3H,2H2,1H3
InChIKeyHCPHLUOYNBHKED-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2-diethylbenzene;propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-diethylbenzene;formamide
CID 157370947
1,2-diethylbenzene;hydrobromide
CID 174973685
carbonic acid;1,2-diethylbenzene
CID 89388803
1,2-diethylbenzene;propa-1,2-diene
CID 174831347
1,2-diethylbenzene;silyloxysilane
CID 158803052
3-(2-butylphenyl)propanal;propanal
CID 175603438
iodobenzene;propanal
CID 174371792
1-(chloromethyl)-2-ethylbenzene
CID 524243
benzene;1,2-diethylbenzene;1,2-xylene
CID 174742983
1,2-dimethoxybenzene;propanal
CID 174258099
benzene;ethane;propanal
CID 143354976
bicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide
CID 174444580

Frequently Asked Questions

What is the IUPAC name of 1,2-diethylbenzene;propanal?
The IUPAC name of 1,2-diethylbenzene;propanal (CID 174478177) is 1,2-diethylbenzene;propanal.
What is the SMILES notation for 1,2-diethylbenzene;propanal?
The canonical SMILES for 1,2-diethylbenzene;propanal is CCC=O.CCc1ccccc1CC.
What is the InChIKey of 1,2-diethylbenzene;propanal?
The InChIKey is HCPHLUOYNBHKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C3H6O/c1-3-9-7-5-6-8-10(9)4-2;1-2-3-4/h5-8H,3-4H2,1-2H3;3H,2H2,1H3.
What are the key properties of 1,2-diethylbenzene;propanal?
1,2-diethylbenzene;propanal has a molecular weight of 192.30 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethylbenzene;propanal is sourced from PubChem (CID 174478177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).