1-(2-ethylcyclohexyl)-3-methoxypropan-2-one

C12H22O2 — CID 79417158

IUPAC1-(2-ethylcyclohexyl)-3-methoxypropan-2-one
SMILESCCC1CCCCC1CC(=O)COC
InChIInChI=1S/C12H22O2/c1-3-10-6-4-5-7-11(10)8-12(13)9-14-2/h10-11H,3-9H2,1-2H3
InChIKeyKYMPQXZRGBSPHI-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.81
Rot. Bonds5

About 1-(2-ethylcyclohexyl)-3-methoxypropan-2-one

1-(2-ethylcyclohexyl)-3-methoxypropan-2-one (PubChem CID 79417158) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(2-ethylcyclohexyl)-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-(2-ethylcyclohexyl)-3-methoxypropan-2-one
PubChem CID79417158
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-(2-ethylcyclohexyl)-3-methoxypropan-2-one
SMILESCCC1CCCCC1CC(=O)COC
InChIInChI=1S/C12H22O2/c1-3-10-6-4-5-7-11(10)8-12(13)9-14-2/h10-11H,3-9H2,1-2H3
InChIKeyKYMPQXZRGBSPHI-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethylcyclohexyl)propan-2-one
CID 79429645
carbonic acid;1,2-diethylcyclohexane
CID 70579518
methyl 2-[2-(2-methoxy-2-oxoethyl)cycloheptyl]acetate
CID 12704967
CID 160611346
CID 160611346
2-[cyclopentyl-(3-methoxy-2-oxopropyl)amino]acetamide
CID 107507302
1-(2-ethylcyclohexyl)pentan-3-one
CID 64520349
[(1S,2S)-2-ethylcyclopentyl]methyl acetate
CID 91697713
methyl 2-(2-aminocyclopentyl)acetate;hydrochloride
CID 105447728
methyl 2-[(1R,2S)-2-(bromomethyl)cyclohexyl]acetate
CID 135016573
1-(3-methoxy-2-oxopropyl)piperidine-2-carboxamide
CID 107507306
(2-ethylcyclohexyl) 3-amino-2-methoxypropanoate
CID 106109472
[(1S,2R)-2-ethylcyclohexyl]methanamine
CID 124508805

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylcyclohexyl)-3-methoxypropan-2-one?
The IUPAC name of 1-(2-ethylcyclohexyl)-3-methoxypropan-2-one (CID 79417158) is 1-(2-ethylcyclohexyl)-3-methoxypropan-2-one.
What is the SMILES notation for 1-(2-ethylcyclohexyl)-3-methoxypropan-2-one?
The canonical SMILES for 1-(2-ethylcyclohexyl)-3-methoxypropan-2-one is CCC1CCCCC1CC(=O)COC.
What is the InChIKey of 1-(2-ethylcyclohexyl)-3-methoxypropan-2-one?
The InChIKey is KYMPQXZRGBSPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-10-6-4-5-7-11(10)8-12(13)9-14-2/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-(2-ethylcyclohexyl)-3-methoxypropan-2-one?
1-(2-ethylcyclohexyl)-3-methoxypropan-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylcyclohexyl)-3-methoxypropan-2-one is sourced from PubChem (CID 79417158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).