2-(1,1-dimethoxyethyl)cyclohexan-1-one

C10H18O3 — CID 166447327

IUPAC2-(1,1-dimethoxyethyl)cyclohexan-1-one
SMILESCOC(C)(OC)C1CCCCC1=O
InChIInChI=1S/C10H18O3/c1-10(12-2,13-3)8-6-4-5-7-9(8)11/h8H,4-7H2,1-3H3
InChIKeyNANUHJCUDIIVPV-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds3

About 2-(1,1-dimethoxyethyl)cyclohexan-1-one

2-(1,1-dimethoxyethyl)cyclohexan-1-one (PubChem CID 166447327) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-(1,1-dimethoxyethyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(1,1-dimethoxyethyl)cyclohexan-1-one
PubChem CID166447327
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-(1,1-dimethoxyethyl)cyclohexan-1-one
SMILESCOC(C)(OC)C1CCCCC1=O
InChIInChI=1S/C10H18O3/c1-10(12-2,13-3)8-6-4-5-7-9(8)11/h8H,4-7H2,1-3H3
InChIKeyNANUHJCUDIIVPV-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-cyclohexyl-3-oxopropanoate
CID 266327
Methyl 2-(4-oxocyclohexyl)acetate
CID 21249113
Cyclohexanecarboxylic acid, 2-oxo-, methyl ester
CID 170489
Methyl 3-cyclohexyl-3-oxopropanoate
CID 11008598
Methyl 3-(3-oxocyclohexyl)propanoate
CID 538977
Methyl 2-cyclohexyl-3-oxobutanoate
CID 2757994
Methyl beta-oxocyclohexanebutanoate
CID 539146
2-(2-Methoxyethyl)cyclohexanone
CID 566631
1-Cyclohexyl-3-methoxypropan-1-one
CID 61412917
1-{1,4-Dioxaspiro[4.5]decan-6-yl}ethanone
CID 10103861
2-(Dimethoxymethyl)cyclohexan-1-one
CID 10931885
2-(Diethoxymethyl)cyclohexan-1-one
CID 10943510

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethoxyethyl)cyclohexan-1-one?
The IUPAC name of 2-(1,1-dimethoxyethyl)cyclohexan-1-one (CID 166447327) is 2-(1,1-dimethoxyethyl)cyclohexan-1-one.
What is the SMILES notation for 2-(1,1-dimethoxyethyl)cyclohexan-1-one?
The canonical SMILES for 2-(1,1-dimethoxyethyl)cyclohexan-1-one is COC(C)(OC)C1CCCCC1=O.
What is the InChIKey of 2-(1,1-dimethoxyethyl)cyclohexan-1-one?
The InChIKey is NANUHJCUDIIVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-10(12-2,13-3)8-6-4-5-7-9(8)11/h8H,4-7H2,1-3H3.
What are the key properties of 2-(1,1-dimethoxyethyl)cyclohexan-1-one?
2-(1,1-dimethoxyethyl)cyclohexan-1-one has a molecular weight of 186.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethoxyethyl)cyclohexan-1-one is sourced from PubChem (CID 166447327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).