propanal;propan-2-one

C6H12O2 — CID 18172776

IUPACpropanal;propan-2-one
SMILESCC(C)=O.CCC=O
InChIInChI=1S/2C3H6O/c1-3(2)4;1-2-3-4/h1-2H3;3H,2H2,1H3
InChIKeyYXFQHOWTCLONDT-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.19
Rot. Bonds1

About propanal;propan-2-one

propanal;propan-2-one (PubChem CID 18172776) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is propanal;propan-2-one.

Molecular Properties

Compound Namepropanal;propan-2-one
PubChem CID18172776
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Namepropanal;propan-2-one
SMILESCC(C)=O.CCC=O
InChIInChI=1S/2C3H6O/c1-3(2)4;1-2-3-4/h1-2H3;3H,2H2,1H3
InChIKeyYXFQHOWTCLONDT-UHFFFAOYSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.19
H-Bond Donors ≤ 50
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 propanal;propan-2-one?
The IUPAC name of propanal;propan-2-one (CID 18172776) is propanal;propan-2-one.
What is the SMILES notation for propanal;propan-2-one?
The canonical SMILES for propanal;propan-2-one is CC(C)=O.CCC=O.
What is the InChIKey of propanal;propan-2-one?
The InChIKey is YXFQHOWTCLONDT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6O/c1-3(2)4;1-2-3-4/h1-2H3;3H,2H2,1H3.
What are the key properties of propanal;propan-2-one?
propanal;propan-2-one has a molecular weight of 116.16 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propanal;propan-2-one is sourced from PubChem (CID 18172776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).