benzene;ethane;propanal

C11H18O — CID 143354976

IUPACbenzene;ethane;propanal
SMILESCC.CCC=O.c1ccccc1
InChIInChI=1S/C6H6.C3H6O.C2H6/c1-2-4-6-5-3-1;1-2-3-4;1-2/h1-6H;3H,2H2,1H3;1-2H3
InChIKeyJYVDMMVDOCBHDS-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.31
Rot. Bonds1

About benzene;ethane;propanal

benzene;ethane;propanal (PubChem CID 143354976) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is benzene;ethane;propanal.

Molecular Properties

Compound Namebenzene;ethane;propanal
PubChem CID143354976
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Namebenzene;ethane;propanal
SMILESCC.CCC=O.c1ccccc1
InChIInChI=1S/C6H6.C3H6O.C2H6/c1-2-4-6-5-3-1;1-2-3-4;1-2/h1-6H;3H,2H2,1H3;1-2H3
InChIKeyJYVDMMVDOCBHDS-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze benzene;ethane;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

benzene;propanal;dihydrochloride
CID 174736489
propanal;propane
CID 91031727
propanal;trihydrochloride
CID 140558923
methane;propanal
CID 159115270
propanal;propane;yttrium
CID 161083042
magnesium;hydride;propanal
CID 173025513
iodobenzene;propanal
CID 174371792
cyclobutane;propanal
CID 174643363
1,2-diethylbenzene;propanal
CID 174478177
acetic acid;propanal;hydrate
CID 160743945
phthalic acid;propanal
CID 160555514
diphenylmethanone;propanal
CID 159329764

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;propanal?
The IUPAC name of benzene;ethane;propanal (CID 143354976) is benzene;ethane;propanal.
What is the SMILES notation for benzene;ethane;propanal?
The canonical SMILES for benzene;ethane;propanal is CC.CCC=O.c1ccccc1.
What is the InChIKey of benzene;ethane;propanal?
The InChIKey is JYVDMMVDOCBHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H6O.C2H6/c1-2-4-6-5-3-1;1-2-3-4;1-2/h1-6H;3H,2H2,1H3;1-2H3.
What are the key properties of benzene;ethane;propanal?
benzene;ethane;propanal has a molecular weight of 166.26 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;propanal is sourced from PubChem (CID 143354976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).