3-benzylhexane-2,5-dione

C13H16O2 — CID 58379257

IUPAC3-benzylhexane-2,5-dione
SMILESCC(=O)CC(Cc1ccccc1)C(C)=O
InChIInChI=1S/C13H16O2/c1-10(14)8-13(11(2)15)9-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3
InChIKeyWVOVWWDVSROKFO-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.41
Rot. Bonds5

About 3-benzylhexane-2,5-dione

3-benzylhexane-2,5-dione (PubChem CID 58379257) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-benzylhexane-2,5-dione.

Molecular Properties

Compound Name3-benzylhexane-2,5-dione
PubChem CID58379257
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3-benzylhexane-2,5-dione
SMILESCC(=O)CC(Cc1ccccc1)C(C)=O
InChIInChI=1S/C13H16O2/c1-10(14)8-13(11(2)15)9-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3
InChIKeyWVOVWWDVSROKFO-UHFFFAOYSA-N
XLogP2.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 102193743
alumane;3-benzylpentan-2-one
CID 174773852
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CID 12816361
benzyl 3-acetyl-5-oxohexanoate
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(2S)-2-benzyl-4-sulfanylidenepentanoic acid
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3-benzyl-1-pyrazin-2-ylpentane-1,4-dione
CID 147169443
(3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid
CID 139971976
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
N-benzyl-2-[(2-benzyl-4-oxopentanethioyl)amino]acetamide
CID 88698124
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
(3S)-3-chloro-4-phenylbutan-2-one
CID 93194172

Frequently Asked Questions

What is the IUPAC name of 3-benzylhexane-2,5-dione?
The IUPAC name of 3-benzylhexane-2,5-dione (CID 58379257) is 3-benzylhexane-2,5-dione.
What is the SMILES notation for 3-benzylhexane-2,5-dione?
The canonical SMILES for 3-benzylhexane-2,5-dione is CC(=O)CC(Cc1ccccc1)C(C)=O.
What is the InChIKey of 3-benzylhexane-2,5-dione?
The InChIKey is WVOVWWDVSROKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-10(14)8-13(11(2)15)9-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3.
What are the key properties of 3-benzylhexane-2,5-dione?
3-benzylhexane-2,5-dione has a molecular weight of 204.27 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylhexane-2,5-dione is sourced from PubChem (CID 58379257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).