5-ethyl-5-methoxy-1-phenylheptan-4-one

C16H24O2 — CID 116747402

IUPAC5-ethyl-5-methoxy-1-phenylheptan-4-one
SMILESCCC(CC)(OC)C(=O)CCCc1ccccc1
InChIInChI=1S/C16H24O2/c1-4-16(5-2,18-3)15(17)13-9-12-14-10-7-6-8-11-14/h6-8,10-11H,4-5,9,12-13H2,1-3H3
InChIKeyZMKHIUKGLHZZBN-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.78
Rot. Bonds8

About 5-ethyl-5-methoxy-1-phenylheptan-4-one

5-ethyl-5-methoxy-1-phenylheptan-4-one (PubChem CID 116747402) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 5-ethyl-5-methoxy-1-phenylheptan-4-one.

Molecular Properties

Compound Name5-ethyl-5-methoxy-1-phenylheptan-4-one
PubChem CID116747402
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name5-ethyl-5-methoxy-1-phenylheptan-4-one
SMILESCCC(CC)(OC)C(=O)CCCc1ccccc1
InChIInChI=1S/C16H24O2/c1-4-16(5-2,18-3)15(17)13-9-12-14-10-7-6-8-11-14/h6-8,10-11H,4-5,9,12-13H2,1-3H3
InChIKeyZMKHIUKGLHZZBN-UHFFFAOYSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-3-methoxyheptan-4-one
CID 83226742
5-(diethylamino)-5-ethyl-1-phenylheptan-4-one
CID 79059375
4-methoxy-4-methyl-1-phenyldecane-3,5-dione
CID 86033268
2,2-dimethyl-7-phenylheptan-3-one
CID 13371233
5-phenylpentan-2-one
CID 16701
4-phenyl-1-trimethylsilylbutan-1-one
CID 11138658
(2R)-2-ethyl-2-hydroxy-5-phenylpentanoic acid
CID 70212067
methyl 3-oxo-6-phenylhexanoate
CID 12701554
trimethylsilyl 4-phenylbutanoate
CID 523833
5-methoxy-1-phenylheptan-4-one
CID 116707095
2,2-dimethyl-N-phenylbutanamide;5,5-dimethyl-1-phenylheptan-4-one;ethane
CID 159590223
butylbenzene;carbonic acid
CID 158278492

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-methoxy-1-phenylheptan-4-one?
The IUPAC name of 5-ethyl-5-methoxy-1-phenylheptan-4-one (CID 116747402) is 5-ethyl-5-methoxy-1-phenylheptan-4-one.
What is the SMILES notation for 5-ethyl-5-methoxy-1-phenylheptan-4-one?
The canonical SMILES for 5-ethyl-5-methoxy-1-phenylheptan-4-one is CCC(CC)(OC)C(=O)CCCc1ccccc1.
What is the InChIKey of 5-ethyl-5-methoxy-1-phenylheptan-4-one?
The InChIKey is ZMKHIUKGLHZZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-16(5-2,18-3)15(17)13-9-12-14-10-7-6-8-11-14/h6-8,10-11H,4-5,9,12-13H2,1-3H3.
What are the key properties of 5-ethyl-5-methoxy-1-phenylheptan-4-one?
5-ethyl-5-methoxy-1-phenylheptan-4-one has a molecular weight of 248.37 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-methoxy-1-phenylheptan-4-one is sourced from PubChem (CID 116747402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).