4-ethyl-2-(4-methoxybutyl)cyclohexan-1-one

C13H24O2 — CID 104648314

IUPAC4-ethyl-2-(4-methoxybutyl)cyclohexan-1-one
SMILESCCC1CCC(=O)C(CCCCOC)C1
InChIInChI=1S/C13H24O2/c1-3-11-7-8-13(14)12(10-11)6-4-5-9-15-2/h11-12H,3-10H2,1-2H3
InChIKeyXBGDZURUAWRLGR-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.20
Rot. Bonds6

About 4-ethyl-2-(4-methoxybutyl)cyclohexan-1-one

4-ethyl-2-(4-methoxybutyl)cyclohexan-1-one (PubChem CID 104648314) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4-ethyl-2-(4-methoxybutyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-ethyl-2-(4-methoxybutyl)cyclohexan-1-one
PubChem CID104648314
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4-ethyl-2-(4-methoxybutyl)cyclohexan-1-one
SMILESCCC1CCC(=O)C(CCCCOC)C1
InChIInChI=1S/C13H24O2/c1-3-11-7-8-13(14)12(10-11)6-4-5-9-15-2/h11-12H,3-10H2,1-2H3
InChIKeyXBGDZURUAWRLGR-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-Methoxy-3,7-Dimethyloctanal
CID 19223
Ethyl 2-(4-oxocyclohexyl)acetate
CID 12666966
(3S)-7-methoxy-3,7-dimethyloctanal
CID 6999891
Methyl 3-(3-oxocyclohexyl)propanoate
CID 538977
Methyl 4-acetylcyclohexanecarboxylate
CID 22421109
1-(4-Methoxycyclohexyl)propan-1-one
CID 86775525
2-(2-Methoxyethyl)cyclohexanone
CID 566631
2-Propanone, 1-(2-methoxycyclohexyl)-
CID 574348
Ethyl 4-(3-oxocyclohexyl)butanoate
CID 13901620
Cyclohexanepropionic acid, 4-oxo-, ethyl ester
CID 143533
1-Cyclohexyl-3-methoxypropan-1-one
CID 61412917
1-(2-Ethyl-2-methyloxan-4-yl)butan-1-one
CID 3115876

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(4-methoxybutyl)cyclohexan-1-one?
The IUPAC name of 4-ethyl-2-(4-methoxybutyl)cyclohexan-1-one (CID 104648314) is 4-ethyl-2-(4-methoxybutyl)cyclohexan-1-one.
What is the SMILES notation for 4-ethyl-2-(4-methoxybutyl)cyclohexan-1-one?
The canonical SMILES for 4-ethyl-2-(4-methoxybutyl)cyclohexan-1-one is CCC1CCC(=O)C(CCCCOC)C1.
What is the InChIKey of 4-ethyl-2-(4-methoxybutyl)cyclohexan-1-one?
The InChIKey is XBGDZURUAWRLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-11-7-8-13(14)12(10-11)6-4-5-9-15-2/h11-12H,3-10H2,1-2H3.
What are the key properties of 4-ethyl-2-(4-methoxybutyl)cyclohexan-1-one?
4-ethyl-2-(4-methoxybutyl)cyclohexan-1-one has a molecular weight of 212.33 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(4-methoxybutyl)cyclohexan-1-one is sourced from PubChem (CID 104648314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).