6-chloro-3-(2-ethylcyclohexyl)pyran-2-one

C13H17ClO2 — CID 68776241

IUPAC6-chloro-3-(2-ethylcyclohexyl)pyran-2-one
SMILESCCC1CCCCC1c1ccc(Cl)oc1=O
InChIInChI=1S/C13H17ClO2/c1-2-9-5-3-4-6-10(9)11-7-8-12(14)16-13(11)15/h7-10H,2-6H2,1H3
InChIKeyWHAYJISITPPDDK-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.98
Rot. Bonds2

About 6-chloro-3-(2-ethylcyclohexyl)pyran-2-one

6-chloro-3-(2-ethylcyclohexyl)pyran-2-one (PubChem CID 68776241) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 6-chloro-3-(2-ethylcyclohexyl)pyran-2-one.

Molecular Properties

Compound Name6-chloro-3-(2-ethylcyclohexyl)pyran-2-one
PubChem CID68776241
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name6-chloro-3-(2-ethylcyclohexyl)pyran-2-one
SMILESCCC1CCCCC1c1ccc(Cl)oc1=O
InChIInChI=1S/C13H17ClO2/c1-2-9-5-3-4-6-10(9)11-7-8-12(14)16-13(11)15/h7-10H,2-6H2,1H3
InChIKeyWHAYJISITPPDDK-UHFFFAOYSA-N
XLogP3.98
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-Chloro-3-(2-cyclohexyl-ethyl)-pyran-2-one
CID 10198662
6-Chloro-3-cyclopentyl-pyran-2-one
CID 10488207
6-Chloro-3-(3-cyclohexyl-propyl)-pyran-2-one
CID 10729666
6-Chloro-3-(4-cyclohexyl-butyl)-pyran-2-one
CID 10778354
6-Chloro-3-cyclohexyl-pyran-2-one
CID 10774930
6-Chloro-3-cyclohexylmethyl-pyran-2-one
CID 10823157
3-(Cyclohexylmethyl)-4-hydroxy-6-methylpyran-2-one
CID 145951440
3-Cyclohexyl-4-hydroxy-6-methylpyran-2-one
CID 85558326
methyl (4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate
CID 134968169
Methyl 1,5,6,7,8,8a-hexahydro-2-naphthalenecarboxylate
CID 13551732
3-Cyclohexylpyran-2-one
CID 22113977
3-[(1R)-1-cyclohexylpropyl]-4-hydroxy-6-methylpyran-2-one
CID 141811008

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-ethylcyclohexyl)pyran-2-one?
The IUPAC name of 6-chloro-3-(2-ethylcyclohexyl)pyran-2-one (CID 68776241) is 6-chloro-3-(2-ethylcyclohexyl)pyran-2-one.
What is the SMILES notation for 6-chloro-3-(2-ethylcyclohexyl)pyran-2-one?
The canonical SMILES for 6-chloro-3-(2-ethylcyclohexyl)pyran-2-one is CCC1CCCCC1c1ccc(Cl)oc1=O.
What is the InChIKey of 6-chloro-3-(2-ethylcyclohexyl)pyran-2-one?
The InChIKey is WHAYJISITPPDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-2-9-5-3-4-6-10(9)11-7-8-12(14)16-13(11)15/h7-10H,2-6H2,1H3.
What are the key properties of 6-chloro-3-(2-ethylcyclohexyl)pyran-2-one?
6-chloro-3-(2-ethylcyclohexyl)pyran-2-one has a molecular weight of 240.73 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-ethylcyclohexyl)pyran-2-one is sourced from PubChem (CID 68776241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).