6-ethyl-3-methyl-2-(3-oxobutyl)cyclohexan-1-one

C13H22O2 — CID 91422337

IUPAC6-ethyl-3-methyl-2-(3-oxobutyl)cyclohexan-1-one
SMILESCCC1CCC(C)C(CCC(C)=O)C1=O
InChIInChI=1S/C13H22O2/c1-4-11-7-5-9(2)12(13(11)15)8-6-10(3)14/h9,11-12H,4-8H2,1-3H3
InChIKeyDYGZNDLZBYIWGA-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.00
Rot. Bonds4

About 6-ethyl-3-methyl-2-(3-oxobutyl)cyclohexan-1-one

6-ethyl-3-methyl-2-(3-oxobutyl)cyclohexan-1-one (PubChem CID 91422337) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 6-ethyl-3-methyl-2-(3-oxobutyl)cyclohexan-1-one.

Molecular Properties

Compound Name6-ethyl-3-methyl-2-(3-oxobutyl)cyclohexan-1-one
PubChem CID91422337
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name6-ethyl-3-methyl-2-(3-oxobutyl)cyclohexan-1-one
SMILESCCC1CCC(C)C(CCC(C)=O)C1=O
InChIInChI=1S/C13H22O2/c1-4-11-7-5-9(2)12(13(11)15)8-6-10(3)14/h9,11-12H,4-8H2,1-3H3
InChIKeyDYGZNDLZBYIWGA-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Menthone
CID 26447
(+)-Isomenthone
CID 70962
p-Menthan-3-one
CID 6986
Isomenthone, (+-)-
CID 6432469
2-sec-Butyl cyclohexanone
CID 61771
(+)-Menthone
CID 443159
Cyclohexanone, 2-methyl-5-(1-methylethyl)-
CID 10362
Carvomenthone
CID 10997258
(2S,5S)-2-Methyl-5-(1-methylethyl)cyclohexanone
CID 6432474
4-(2,6,6-Trimethylcyclohexyl)butan-2-one
CID 110787
2-Isopropylcyclohexan-1-one
CID 70490
3-(Propan-2-yl)cyclohexan-1-one
CID 530253

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-methyl-2-(3-oxobutyl)cyclohexan-1-one?
The IUPAC name of 6-ethyl-3-methyl-2-(3-oxobutyl)cyclohexan-1-one (CID 91422337) is 6-ethyl-3-methyl-2-(3-oxobutyl)cyclohexan-1-one.
What is the SMILES notation for 6-ethyl-3-methyl-2-(3-oxobutyl)cyclohexan-1-one?
The canonical SMILES for 6-ethyl-3-methyl-2-(3-oxobutyl)cyclohexan-1-one is CCC1CCC(C)C(CCC(C)=O)C1=O.
What is the InChIKey of 6-ethyl-3-methyl-2-(3-oxobutyl)cyclohexan-1-one?
The InChIKey is DYGZNDLZBYIWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-11-7-5-9(2)12(13(11)15)8-6-10(3)14/h9,11-12H,4-8H2,1-3H3.
What are the key properties of 6-ethyl-3-methyl-2-(3-oxobutyl)cyclohexan-1-one?
6-ethyl-3-methyl-2-(3-oxobutyl)cyclohexan-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-methyl-2-(3-oxobutyl)cyclohexan-1-one is sourced from PubChem (CID 91422337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).