3-benzyl-3-methoxyheptan-4-one

C15H22O2 — CID 83226742

IUPAC3-benzyl-3-methoxyheptan-4-one
SMILESCCCC(=O)C(CC)(Cc1ccccc1)OC
InChIInChI=1S/C15H22O2/c1-4-9-14(16)15(5-2,17-3)12-13-10-7-6-8-11-13/h6-8,10-11H,4-5,9,12H2,1-3H3
InChIKeyOXNBTCABWZFYKY-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.39
Rot. Bonds7

About 3-benzyl-3-methoxyheptan-4-one

3-benzyl-3-methoxyheptan-4-one (PubChem CID 83226742) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-benzyl-3-methoxyheptan-4-one.

Molecular Properties

Compound Name3-benzyl-3-methoxyheptan-4-one
PubChem CID83226742
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name3-benzyl-3-methoxyheptan-4-one
SMILESCCCC(=O)C(CC)(Cc1ccccc1)OC
InChIInChI=1S/C15H22O2/c1-4-9-14(16)15(5-2,17-3)12-13-10-7-6-8-11-13/h6-8,10-11H,4-5,9,12H2,1-3H3
InChIKeyOXNBTCABWZFYKY-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-ethyl-5-methoxy-1-phenylheptan-4-one
CID 116747402
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
2-benzyl-2-ethyl-3-oxohexanoic acid
CID 154135206
3-amino-3-benzylheptan-4-one;hydrochloride
CID 174586501
3-methoxy-3-methyl-1-phenylpentan-2-one
CID 116746653
(2-methyl-1-phenylbutan-2-yl) butanoate
CID 174407346
4-methoxy-4-methyl-1-phenyldecane-3,5-dione
CID 86033268
2,2-difluorobutylbenzene
CID 12695736
2-benzyl-2-hydroxybutanoic acid
CID 22013212
2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one
CID 142633495
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
methyl 2-benzyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 79008502

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-methoxyheptan-4-one?
The IUPAC name of 3-benzyl-3-methoxyheptan-4-one (CID 83226742) is 3-benzyl-3-methoxyheptan-4-one.
What is the SMILES notation for 3-benzyl-3-methoxyheptan-4-one?
The canonical SMILES for 3-benzyl-3-methoxyheptan-4-one is CCCC(=O)C(CC)(Cc1ccccc1)OC.
What is the InChIKey of 3-benzyl-3-methoxyheptan-4-one?
The InChIKey is OXNBTCABWZFYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-9-14(16)15(5-2,17-3)12-13-10-7-6-8-11-13/h6-8,10-11H,4-5,9,12H2,1-3H3.
What are the key properties of 3-benzyl-3-methoxyheptan-4-one?
3-benzyl-3-methoxyheptan-4-one has a molecular weight of 234.34 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-methoxyheptan-4-one is sourced from PubChem (CID 83226742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).