ethane;1-phenylethanone;propan-2-one

C13H20O2 — CID 91456675

IUPACethane;1-phenylethanone;propan-2-one
SMILESCC.CC(=O)c1ccccc1.CC(C)=O
InChIInChI=1S/C8H8O.C3H6O.C2H6/c1-7(9)8-5-3-2-4-6-8;1-3(2)4;1-2/h2-6H,1H3;1-2H3;1-2H3
InChIKeyCLMQOAIVYMMRRL-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.51
Rot. Bonds1

About ethane;1-phenylethanone;propan-2-one

ethane;1-phenylethanone;propan-2-one (PubChem CID 91456675) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethane;1-phenylethanone;propan-2-one.

Molecular Properties

Compound Nameethane;1-phenylethanone;propan-2-one
PubChem CID91456675
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethane;1-phenylethanone;propan-2-one
SMILESCC.CC(=O)c1ccccc1.CC(C)=O
InChIInChI=1S/C8H8O.C3H6O.C2H6/c1-7(9)8-5-3-2-4-6-8;1-3(2)4;1-2/h2-6H,1H3;1-2H3;1-2H3
InChIKeyCLMQOAIVYMMRRL-UHFFFAOYSA-N
XLogP3.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 173404741
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CID 22025249

Frequently Asked Questions

What is the IUPAC name of ethane;1-phenylethanone;propan-2-one?
The IUPAC name of ethane;1-phenylethanone;propan-2-one (CID 91456675) is ethane;1-phenylethanone;propan-2-one.
What is the SMILES notation for ethane;1-phenylethanone;propan-2-one?
The canonical SMILES for ethane;1-phenylethanone;propan-2-one is CC.CC(=O)c1ccccc1.CC(C)=O.
What is the InChIKey of ethane;1-phenylethanone;propan-2-one?
The InChIKey is CLMQOAIVYMMRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C3H6O.C2H6/c1-7(9)8-5-3-2-4-6-8;1-3(2)4;1-2/h2-6H,1H3;1-2H3;1-2H3.
What are the key properties of ethane;1-phenylethanone;propan-2-one?
ethane;1-phenylethanone;propan-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-phenylethanone;propan-2-one is sourced from PubChem (CID 91456675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).