1-(2-chlorophenyl)-2-ethylhexan-1-one

C14H19ClO — CID 114963301

IUPAC1-(2-chlorophenyl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)c1ccccc1Cl
InChIInChI=1S/C14H19ClO/c1-3-5-8-11(4-2)14(16)12-9-6-7-10-13(12)15/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyJJKMDHNLCYEGQG-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.74
Rot. Bonds6

About 1-(2-chlorophenyl)-2-ethylhexan-1-one

1-(2-chlorophenyl)-2-ethylhexan-1-one (PubChem CID 114963301) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-ethylhexan-1-one
PubChem CID114963301
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name1-(2-chlorophenyl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)c1ccccc1Cl
InChIInChI=1S/C14H19ClO/c1-3-5-8-11(4-2)14(16)12-9-6-7-10-13(12)15/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyJJKMDHNLCYEGQG-UHFFFAOYSA-N
XLogP4.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,3-dichlorophenyl)-2-ethylhexan-1-one
CID 114970417
1-(2-chloro-3-pyridinyl)-2-ethylhexan-1-one
CID 91608208
2-ethyl-1-(3-fluoro-2-methoxyphenyl)hexan-1-one
CID 146008444
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
1-(2,3-dihydro-1-benzofuran-7-yl)-2-ethylhexan-1-one
CID 115814156
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
2-ethylhexanoic acid;toluene
CID 67379128
2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one
CID 63748723
1-[4-(2-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2-ethylhexan-1-one
CID 3347521
N-(3-chloro-2-pyridinyl)-2-ethylhexanamide
CID 103943579
1-(3-chloro-2-methylphenyl)-3-ethylheptan-1-one
CID 107101520
1-(2-chlorophenyl)dodecan-1-one
CID 114963350

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-ethylhexan-1-one?
The IUPAC name of 1-(2-chlorophenyl)-2-ethylhexan-1-one (CID 114963301) is 1-(2-chlorophenyl)-2-ethylhexan-1-one.
What is the SMILES notation for 1-(2-chlorophenyl)-2-ethylhexan-1-one?
The canonical SMILES for 1-(2-chlorophenyl)-2-ethylhexan-1-one is CCCCC(CC)C(=O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-2-ethylhexan-1-one?
The InChIKey is JJKMDHNLCYEGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-3-5-8-11(4-2)14(16)12-9-6-7-10-13(12)15/h6-7,9-11H,3-5,8H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-2-ethylhexan-1-one?
1-(2-chlorophenyl)-2-ethylhexan-1-one has a molecular weight of 238.76 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-ethylhexan-1-one is sourced from PubChem (CID 114963301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).