propane;propan-2-one

C6H14O — CID 18356450

IUPACpropane;propan-2-one
SMILESCC(C)=O.CCC
InChIInChI=1S/C3H6O.C3H8/c1-3(2)4;1-3-2/h1-2H3;3H2,1-2H3
InChIKeyNENJCPXKFYBJOW-UHFFFAOYSA-N
MW102.18 g/mol
LogP2.01
Rot. Bonds

About propane;propan-2-one

propane;propan-2-one (PubChem CID 18356450) has the molecular formula C6H14O and a molecular weight of 102.18 g/mol. Its IUPAC name is propane;propan-2-one.

Molecular Properties

Compound Namepropane;propan-2-one
PubChem CID18356450
Molecular FormulaC6H14O
Molecular Weight102.18 g/mol
Exact Mass102.10
IUPAC Namepropane;propan-2-one
SMILESCC(C)=O.CCC
InChIInChI=1S/C3H6O.C3H8/c1-3(2)4;1-3-2/h1-2H3;3H2,1-2H3
InChIKeyNENJCPXKFYBJOW-UHFFFAOYSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.18
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of propane;propan-2-one?
The IUPAC name of propane;propan-2-one (CID 18356450) is propane;propan-2-one.
What is the SMILES notation for propane;propan-2-one?
The canonical SMILES for propane;propan-2-one is CC(C)=O.CCC.
What is the InChIKey of propane;propan-2-one?
The InChIKey is NENJCPXKFYBJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.C3H8/c1-3(2)4;1-3-2/h1-2H3;3H2,1-2H3.
What are the key properties of propane;propan-2-one?
propane;propan-2-one has a molecular weight of 102.18 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propane;propan-2-one is sourced from PubChem (CID 18356450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).