3-benzyl-7-methyloctane-2,5-dione

C16H22O2 — CID 102193743

IUPAC3-benzyl-7-methyloctane-2,5-dione
SMILESCC(=O)C(CC(=O)CC(C)C)Cc1ccccc1
InChIInChI=1S/C16H22O2/c1-12(2)9-16(18)11-15(13(3)17)10-14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3
InChIKeyOSAWREGHYREQFQ-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.44
Rot. Bonds7

About 3-benzyl-7-methyloctane-2,5-dione

3-benzyl-7-methyloctane-2,5-dione (PubChem CID 102193743) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-benzyl-7-methyloctane-2,5-dione.

Molecular Properties

Compound Name3-benzyl-7-methyloctane-2,5-dione
PubChem CID102193743
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-benzyl-7-methyloctane-2,5-dione
SMILESCC(=O)C(CC(=O)CC(C)C)Cc1ccccc1
InChIInChI=1S/C16H22O2/c1-12(2)9-16(18)11-15(13(3)17)10-14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3
InChIKeyOSAWREGHYREQFQ-UHFFFAOYSA-N
XLogP3.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

sodium 2-benzyl-6-methyl-4-oxoheptanoate
CID 152966532
3-benzylhexane-2,5-dione
CID 58379257
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CID 174773852
3-benzylhexan-2-one
CID 12816361
2-benzyl-4-methylpentanoic acid
CID 15416243
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238
(2S)-2-benzyl-4-sulfanylidenepentanoic acid
CID 87997120
2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid
CID 174301937
acetic acid;2,6-dimethylheptan-4-one
CID 135383464
3-benzyl-1-pyrazin-2-ylpentane-1,4-dione
CID 147169443
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
CID 176961805

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-methyloctane-2,5-dione?
The IUPAC name of 3-benzyl-7-methyloctane-2,5-dione (CID 102193743) is 3-benzyl-7-methyloctane-2,5-dione.
What is the SMILES notation for 3-benzyl-7-methyloctane-2,5-dione?
The canonical SMILES for 3-benzyl-7-methyloctane-2,5-dione is CC(=O)C(CC(=O)CC(C)C)Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-methyloctane-2,5-dione?
The InChIKey is OSAWREGHYREQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-12(2)9-16(18)11-15(13(3)17)10-14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3.
What are the key properties of 3-benzyl-7-methyloctane-2,5-dione?
3-benzyl-7-methyloctane-2,5-dione has a molecular weight of 246.35 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-methyloctane-2,5-dione is sourced from PubChem (CID 102193743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).