2-benzyl-2-methyl-5-pentan-3-ylfuran-3-one

C17H22O2 — CID 86013481

IUPAC2-benzyl-2-methyl-5-pentan-3-ylfuran-3-one
SMILESCCC(CC)C1=CC(=O)C(C)(Cc2ccccc2)O1
InChIInChI=1S/C17H22O2/c1-4-14(5-2)15-11-16(18)17(3,19-15)12-13-9-7-6-8-10-13/h6-11,14H,4-5,12H2,1-3H3
InChIKeySOBVRLPOKZIQMN-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.91
Rot. Bonds5

About 2-benzyl-2-methyl-5-pentan-3-ylfuran-3-one

2-benzyl-2-methyl-5-pentan-3-ylfuran-3-one (PubChem CID 86013481) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-benzyl-2-methyl-5-pentan-3-ylfuran-3-one.

Molecular Properties

Compound Name2-benzyl-2-methyl-5-pentan-3-ylfuran-3-one
PubChem CID86013481
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name2-benzyl-2-methyl-5-pentan-3-ylfuran-3-one
SMILESCCC(CC)C1=CC(=O)C(C)(Cc2ccccc2)O1
InChIInChI=1S/C17H22O2/c1-4-14(5-2)15-11-16(18)17(3,19-15)12-13-9-7-6-8-10-13/h6-11,14H,4-5,12H2,1-3H3
InChIKeySOBVRLPOKZIQMN-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 115019
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2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-(1-phenyl-2-propenyl)-
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Betulinan C
CID 71657973
2-Methoxy-6-benzyl-1,4-benzoquinone
CID 11775935
2,3-dimethyl-7-phenyl-7,8-dihydro-6H-chromene-4,5-dione
CID 2834771
2-butyl-3-methyl-7-phenyl-7,8-dihydro-4H-chromene-4,5(6H)-dione
CID 2834772
(S)-4-Methoxydalbergione
CID 10400054
3-(1-Oxo-1-phenylpropan-2-yl)oxycyclohex-2-en-1-one
CID 2831734
Fusarilin C
CID 168294970

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-methyl-5-pentan-3-ylfuran-3-one?
The IUPAC name of 2-benzyl-2-methyl-5-pentan-3-ylfuran-3-one (CID 86013481) is 2-benzyl-2-methyl-5-pentan-3-ylfuran-3-one.
What is the SMILES notation for 2-benzyl-2-methyl-5-pentan-3-ylfuran-3-one?
The canonical SMILES for 2-benzyl-2-methyl-5-pentan-3-ylfuran-3-one is CCC(CC)C1=CC(=O)C(C)(Cc2ccccc2)O1.
What is the InChIKey of 2-benzyl-2-methyl-5-pentan-3-ylfuran-3-one?
The InChIKey is SOBVRLPOKZIQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-4-14(5-2)15-11-16(18)17(3,19-15)12-13-9-7-6-8-10-13/h6-11,14H,4-5,12H2,1-3H3.
What are the key properties of 2-benzyl-2-methyl-5-pentan-3-ylfuran-3-one?
2-benzyl-2-methyl-5-pentan-3-ylfuran-3-one has a molecular weight of 258.36 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-methyl-5-pentan-3-ylfuran-3-one is sourced from PubChem (CID 86013481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).