4,4-dimethoxy-2-pentylcyclohexan-1-one

C13H24O3 — CID 568215

IUPAC4,4-dimethoxy-2-pentylcyclohexan-1-one
SMILESCCCCCC1CC(OC)(OC)CCC1=O
InChIInChI=1S/C13H24O3/c1-4-5-6-7-11-10-13(15-2,16-3)9-8-12(11)14/h11H,4-10H2,1-3H3
InChIKeyUAUARHGLADIERB-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.92
Rot. Bonds6

About 4,4-dimethoxy-2-pentylcyclohexan-1-one

4,4-dimethoxy-2-pentylcyclohexan-1-one (PubChem CID 568215) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 4,4-dimethoxy-2-pentylcyclohexan-1-one.

Molecular Properties

Compound Name4,4-dimethoxy-2-pentylcyclohexan-1-one
PubChem CID568215
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name4,4-dimethoxy-2-pentylcyclohexan-1-one
SMILESCCCCCC1CC(OC)(OC)CCC1=O
InChIInChI=1S/C13H24O3/c1-4-5-6-7-11-10-13(15-2,16-3)9-8-12(11)14/h11H,4-10H2,1-3H3
InChIKeyUAUARHGLADIERB-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-acetylcyclohexanecarboxylate
CID 22421109
2-(2-Methoxyethyl)cyclohexanone
CID 566631
(2R)-2-(2-methoxyethyl)cyclohexan-1-one
CID 11051899
Methyl 4-cyclohexyl-3-methyl-4-oxobutanoate
CID 14321226
Methyl 4-cyclohexyl-4-oxobutanoate
CID 15027115
3-(2,2-Dimethoxyethyl)octan-2-one
CID 25062093
Methyl 2-(3-methyl-4-oxocyclohexyl)acetate
CID 155166857
Methyl 4-cyclohexyl-2-methyl-4-oxobutanoate
CID 61645509
3-Dimethoxymethyl-cyclododecanon
CID 85891337
Methyl 3,3-dimethoxycyclohexanecarboxylate
CID 86141804
2-(1,1-Dimethoxyethyl)cyclohexan-1-one
CID 166447327
1-Cyclohexyl-2-fluoro-4-methoxy-2-methylbutan-1-one
CID 159680961

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2-pentylcyclohexan-1-one?
The IUPAC name of 4,4-dimethoxy-2-pentylcyclohexan-1-one (CID 568215) is 4,4-dimethoxy-2-pentylcyclohexan-1-one.
What is the SMILES notation for 4,4-dimethoxy-2-pentylcyclohexan-1-one?
The canonical SMILES for 4,4-dimethoxy-2-pentylcyclohexan-1-one is CCCCCC1CC(OC)(OC)CCC1=O.
What is the InChIKey of 4,4-dimethoxy-2-pentylcyclohexan-1-one?
The InChIKey is UAUARHGLADIERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-5-6-7-11-10-13(15-2,16-3)9-8-12(11)14/h11H,4-10H2,1-3H3.
What are the key properties of 4,4-dimethoxy-2-pentylcyclohexan-1-one?
4,4-dimethoxy-2-pentylcyclohexan-1-one has a molecular weight of 228.33 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2-pentylcyclohexan-1-one is sourced from PubChem (CID 568215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).