1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one

C13H24O3 — CID 102927333

IUPAC1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one
SMILESCOCCOCCC(=O)CC1CCCCC1
InChIInChI=1S/C13H24O3/c1-15-9-10-16-8-7-13(14)11-12-5-3-2-4-6-12/h12H,2-11H2,1H3
InChIKeyQFMAYLNWDZUBKR-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.58
Rot. Bonds8

About 1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one

1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one (PubChem CID 102927333) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one.

Molecular Properties

Compound Name1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one
PubChem CID102927333
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one
SMILESCOCCOCCC(=O)CC1CCCCC1
InChIInChI=1S/C13H24O3/c1-15-9-10-16-8-7-13(14)11-12-5-3-2-4-6-12/h12H,2-11H2,1H3
InChIKeyQFMAYLNWDZUBKR-UHFFFAOYSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one?
The IUPAC name of 1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one (CID 102927333) is 1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one.
What is the SMILES notation for 1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one?
The canonical SMILES for 1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one is COCCOCCC(=O)CC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one?
The InChIKey is QFMAYLNWDZUBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-15-9-10-16-8-7-13(14)11-12-5-3-2-4-6-12/h12H,2-11H2,1H3.
What are the key properties of 1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one?
1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one has a molecular weight of 228.33 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one is sourced from PubChem (CID 102927333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).