benzaldehyde;ethane;hexan-2-one

C15H24O2 — CID 145294452

IUPACbenzaldehyde;ethane;hexan-2-one
SMILESCC.CCCCC(C)=O.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C6H12O.C2H6/c8-6-7-4-2-1-3-5-7;1-3-4-5-6(2)7;1-2/h1-6H;3-5H2,1-2H3;1-2H3
InChIKeyIMLWFIGOVVRHBN-UHFFFAOYSA-N
MW236.36 g/mol
LogP4.29
Rot. Bonds4

About benzaldehyde;ethane;hexan-2-one

benzaldehyde;ethane;hexan-2-one (PubChem CID 145294452) has the molecular formula C15H24O2 and a molecular weight of 236.36 g/mol. Its IUPAC name is benzaldehyde;ethane;hexan-2-one.

Molecular Properties

Compound Namebenzaldehyde;ethane;hexan-2-one
PubChem CID145294452
Molecular FormulaC15H24O2
Molecular Weight236.36 g/mol
Exact Mass236.18
IUPAC Namebenzaldehyde;ethane;hexan-2-one
SMILESCC.CCCCC(C)=O.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C6H12O.C2H6/c8-6-7-4-2-1-3-5-7;1-3-4-5-6(2)7;1-2/h1-6H;3-5H2,1-2H3;1-2H3
InChIKeyIMLWFIGOVVRHBN-UHFFFAOYSA-N
XLogP4.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzaldehyde;ethane;hexan-2-one 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

benzaldehyde;ethane;propane
CID 91184446
benzaldehyde;ethane;methanol
CID 143448374
benzaldehyde;ethane
CID 54495732
acetyl chloride;benzaldehyde
CID 88812659
(2E)-2-benzylidenehexanoic acid
CID 5354388
benzaldehyde;N-hexylhexan-1-amine
CID 87442359
benzoic acid;octan-2-one
CID 174815510
7-phenylhept-6-en-2-one
CID 582607
2-methyl-1-phenyloct-1-en-4-one
CID 71411118
benzaldehyde;carbonic acid;hydrate
CID 173060917
benzaldehyde;ethane;ethylbenzene
CID 161150062
benzaldehyde;diethylboranyl acetate
CID 88818595

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;ethane;hexan-2-one?
The IUPAC name of benzaldehyde;ethane;hexan-2-one (CID 145294452) is benzaldehyde;ethane;hexan-2-one.
What is the SMILES notation for benzaldehyde;ethane;hexan-2-one?
The canonical SMILES for benzaldehyde;ethane;hexan-2-one is CC.CCCCC(C)=O.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;ethane;hexan-2-one?
The InChIKey is IMLWFIGOVVRHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C6H12O.C2H6/c8-6-7-4-2-1-3-5-7;1-3-4-5-6(2)7;1-2/h1-6H;3-5H2,1-2H3;1-2H3.
What are the key properties of benzaldehyde;ethane;hexan-2-one?
benzaldehyde;ethane;hexan-2-one has a molecular weight of 236.36 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;ethane;hexan-2-one is sourced from PubChem (CID 145294452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).