1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one

C16H23ClO — CID 107101520

IUPAC1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)c1cccc(Cl)c1C
InChIInChI=1S/C16H23ClO/c1-4-6-8-13(5-2)11-16(18)14-9-7-10-15(17)12(14)3/h7,9-10,13H,4-6,8,11H2,1-3H3
InChIKeyINTUZRUBUHZBSM-UHFFFAOYSA-N
MW266.81 g/mol
LogP5.44
Rot. Bonds7

About 1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one

1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one (PubChem CID 107101520) has the molecular formula C16H23ClO and a molecular weight of 266.81 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one
PubChem CID107101520
Molecular FormulaC16H23ClO
Molecular Weight266.81 g/mol
Exact Mass266.14
IUPAC Name1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)c1cccc(Cl)c1C
InChIInChI=1S/C16H23ClO/c1-4-6-8-13(5-2)11-16(18)14-9-7-10-15(17)12(14)3/h7,9-10,13H,4-6,8,11H2,1-3H3
InChIKeyINTUZRUBUHZBSM-UHFFFAOYSA-N
XLogP5.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.81
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one
CID 114963769
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
3-ethyl-1-quinolin-5-ylheptan-1-one
CID 105082043
5-(3-chloro-2-methylphenyl)-3-methyl-5-oxopentanoic acid
CID 146004305
1-(3-bromo-4-chlorophenyl)-3-ethylheptan-1-one
CID 115565957
1-(3-chloro-2-methylphenyl)-N,3-diethylheptan-1-amine
CID 107102078
1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one
CID 107101742
3-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one
CID 116596230
(2R)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591707
1-(2-chlorophenyl)-2-ethylhexan-1-one
CID 114963301
1-(2,3-dichlorophenyl)-2-ethylhexan-1-one
CID 114970417
2-ethylhexyl 2-amino-6-chlorobenzoate
CID 63663634

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one (CID 107101520) is 1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one is CCCCC(CC)CC(=O)c1cccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one?
The InChIKey is INTUZRUBUHZBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO/c1-4-6-8-13(5-2)11-16(18)14-9-7-10-15(17)12(14)3/h7,9-10,13H,4-6,8,11H2,1-3H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one?
1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one has a molecular weight of 266.81 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one is sourced from PubChem (CID 107101520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).