5-ethyl-1-(4-methylphenyl)heptan-3-one

C16H24O — CID 105125451

IUPAC5-ethyl-1-(4-methylphenyl)heptan-3-one
SMILESCCC(CC)CC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C16H24O/c1-4-14(5-2)12-16(17)11-10-15-8-6-13(3)7-9-15/h6-9,14H,4-5,10-12H2,1-3H3
InChIKeyIGAKJHQZTVDKGT-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.32
Rot. Bonds7

About 5-ethyl-1-(4-methylphenyl)heptan-3-one

5-ethyl-1-(4-methylphenyl)heptan-3-one (PubChem CID 105125451) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 5-ethyl-1-(4-methylphenyl)heptan-3-one.

Molecular Properties

Compound Name5-ethyl-1-(4-methylphenyl)heptan-3-one
PubChem CID105125451
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name5-ethyl-1-(4-methylphenyl)heptan-3-one
SMILESCCC(CC)CC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C16H24O/c1-4-14(5-2)12-16(17)11-10-15-8-6-13(3)7-9-15/h6-9,14H,4-5,10-12H2,1-3H3
InChIKeyIGAKJHQZTVDKGT-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;1-(4-methylphenyl)hexan-3-one
CID 143103433
1-hydroxy-4-(4-methylphenyl)butan-2-one
CID 22628483
1-(4-methylphenyl)dodecan-3-one
CID 105086419
5-methylidene-1-(4-methylphenyl)heptan-3-one
CID 105113317
5-ethyl-1-pyridin-4-ylnonan-3-one
CID 105081987
6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one
CID 105103997
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
(5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one
CID 58302080
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
1-(4-chlorophenyl)-4-(4-methylphenyl)butan-2-one
CID 62503294
ethane;3-(4-methylphenyl)propanamide
CID 142510251
S-ethyl 3-(4-methylphenyl)propanethioate
CID 161024746

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(4-methylphenyl)heptan-3-one?
The IUPAC name of 5-ethyl-1-(4-methylphenyl)heptan-3-one (CID 105125451) is 5-ethyl-1-(4-methylphenyl)heptan-3-one.
What is the SMILES notation for 5-ethyl-1-(4-methylphenyl)heptan-3-one?
The canonical SMILES for 5-ethyl-1-(4-methylphenyl)heptan-3-one is CCC(CC)CC(=O)CCc1ccc(C)cc1.
What is the InChIKey of 5-ethyl-1-(4-methylphenyl)heptan-3-one?
The InChIKey is IGAKJHQZTVDKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c1-4-14(5-2)12-16(17)11-10-15-8-6-13(3)7-9-15/h6-9,14H,4-5,10-12H2,1-3H3.
What are the key properties of 5-ethyl-1-(4-methylphenyl)heptan-3-one?
5-ethyl-1-(4-methylphenyl)heptan-3-one has a molecular weight of 232.37 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(4-methylphenyl)heptan-3-one is sourced from PubChem (CID 105125451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).