pentan-2-one;1-phenylethanone

C13H18O2 — CID 142883835

IUPACpentan-2-one;1-phenylethanone
SMILESCC(=O)c1ccccc1.CCCC(C)=O
InChIInChI=1S/C8H8O.C5H10O/c1-7(9)8-5-3-2-4-6-8;1-3-4-5(2)6/h2-6H,1H3;3-4H2,1-2H3
InChIKeyIPRGNLPXZLZLKA-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.26
Rot. Bonds3

About pentan-2-one;1-phenylethanone

pentan-2-one;1-phenylethanone (PubChem CID 142883835) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is pentan-2-one;1-phenylethanone.

Molecular Properties

Compound Namepentan-2-one;1-phenylethanone
PubChem CID142883835
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Namepentan-2-one;1-phenylethanone
SMILESCC(=O)c1ccccc1.CCCC(C)=O
InChIInChI=1S/C8H8O.C5H10O/c1-7(9)8-5-3-2-4-6-8;1-3-4-5(2)6/h2-6H,1H3;3-4H2,1-2H3
InChIKeyIPRGNLPXZLZLKA-UHFFFAOYSA-N
XLogP3.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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pentan-2-one;toluene
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iron;1-phenylethanone
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lithium 1-phenylethanone
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potassium 1-phenylethanone
CID 19980201
acetic acid;1-phenylethanone
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1-phenylethanone;hydrate;hydrochloride
CID 21258111
ethane;1-phenylethanone;propan-2-one
CID 91456675
CID 173404741
CID 173404741
3-oxobutanoic acid;1-phenylethanone
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Frequently Asked Questions

What is the IUPAC name of pentan-2-one;1-phenylethanone?
The IUPAC name of pentan-2-one;1-phenylethanone (CID 142883835) is pentan-2-one;1-phenylethanone.
What is the SMILES notation for pentan-2-one;1-phenylethanone?
The canonical SMILES for pentan-2-one;1-phenylethanone is CC(=O)c1ccccc1.CCCC(C)=O.
What is the InChIKey of pentan-2-one;1-phenylethanone?
The InChIKey is IPRGNLPXZLZLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C5H10O/c1-7(9)8-5-3-2-4-6-8;1-3-4-5(2)6/h2-6H,1H3;3-4H2,1-2H3.
What are the key properties of pentan-2-one;1-phenylethanone?
pentan-2-one;1-phenylethanone has a molecular weight of 206.28 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-one;1-phenylethanone is sourced from PubChem (CID 142883835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).