4-methoxy-1-(3-methylcyclopentyl)butan-1-one

C11H20O2 — CID 114853943

IUPAC4-methoxy-1-(3-methylcyclopentyl)butan-1-one
SMILESCOCCCC(=O)C1CCC(C)C1
InChIInChI=1S/C11H20O2/c1-9-5-6-10(8-9)11(12)4-3-7-13-2/h9-10H,3-8H2,1-2H3
InChIKeyPENHWEIFWMQTOM-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.42
Rot. Bonds5

About 4-methoxy-1-(3-methylcyclopentyl)butan-1-one

4-methoxy-1-(3-methylcyclopentyl)butan-1-one (PubChem CID 114853943) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 4-methoxy-1-(3-methylcyclopentyl)butan-1-one.

Molecular Properties

Compound Name4-methoxy-1-(3-methylcyclopentyl)butan-1-one
PubChem CID114853943
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name4-methoxy-1-(3-methylcyclopentyl)butan-1-one
SMILESCOCCCC(=O)C1CCC(C)C1
InChIInChI=1S/C11H20O2/c1-9-5-6-10(8-9)11(12)4-3-7-13-2/h9-10H,3-8H2,1-2H3
InChIKeyPENHWEIFWMQTOM-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(3-methylcyclopentyl)butan-1-one?
The IUPAC name of 4-methoxy-1-(3-methylcyclopentyl)butan-1-one (CID 114853943) is 4-methoxy-1-(3-methylcyclopentyl)butan-1-one.
What is the SMILES notation for 4-methoxy-1-(3-methylcyclopentyl)butan-1-one?
The canonical SMILES for 4-methoxy-1-(3-methylcyclopentyl)butan-1-one is COCCCC(=O)C1CCC(C)C1.
What is the InChIKey of 4-methoxy-1-(3-methylcyclopentyl)butan-1-one?
The InChIKey is PENHWEIFWMQTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-9-5-6-10(8-9)11(12)4-3-7-13-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-methoxy-1-(3-methylcyclopentyl)butan-1-one?
4-methoxy-1-(3-methylcyclopentyl)butan-1-one has a molecular weight of 184.28 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(3-methylcyclopentyl)butan-1-one is sourced from PubChem (CID 114853943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).