4-methoxy-1-(4-methylcyclohexen-1-yl)butan-1-one

C12H20O2 — CID 103450982

IUPAC4-methoxy-1-(4-methylcyclohexen-1-yl)butan-1-one
SMILESCOCCCC(=O)C1=CCC(C)CC1
InChIInChI=1S/C12H20O2/c1-10-5-7-11(8-6-10)12(13)4-3-9-14-2/h7,10H,3-6,8-9H2,1-2H3
InChIKeyMEFXUVFWWBQNHI-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.73
Rot. Bonds5

About 4-methoxy-1-(4-methylcyclohexen-1-yl)butan-1-one

4-methoxy-1-(4-methylcyclohexen-1-yl)butan-1-one (PubChem CID 103450982) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-methoxy-1-(4-methylcyclohexen-1-yl)butan-1-one.

Molecular Properties

Compound Name4-methoxy-1-(4-methylcyclohexen-1-yl)butan-1-one
PubChem CID103450982
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4-methoxy-1-(4-methylcyclohexen-1-yl)butan-1-one
SMILESCOCCCC(=O)C1=CCC(C)CC1
InChIInChI=1S/C12H20O2/c1-10-5-7-11(8-6-10)12(13)4-3-9-14-2/h7,10H,3-6,8-9H2,1-2H3
InChIKeyMEFXUVFWWBQNHI-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.73
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-(4-methylcyclohexen-1-yl)butan-1-one?
The IUPAC name of 4-methoxy-1-(4-methylcyclohexen-1-yl)butan-1-one (CID 103450982) is 4-methoxy-1-(4-methylcyclohexen-1-yl)butan-1-one.
What is the SMILES notation for 4-methoxy-1-(4-methylcyclohexen-1-yl)butan-1-one?
The canonical SMILES for 4-methoxy-1-(4-methylcyclohexen-1-yl)butan-1-one is COCCCC(=O)C1=CCC(C)CC1.
What is the InChIKey of 4-methoxy-1-(4-methylcyclohexen-1-yl)butan-1-one?
The InChIKey is MEFXUVFWWBQNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-10-5-7-11(8-6-10)12(13)4-3-9-14-2/h7,10H,3-6,8-9H2,1-2H3.
What are the key properties of 4-methoxy-1-(4-methylcyclohexen-1-yl)butan-1-one?
4-methoxy-1-(4-methylcyclohexen-1-yl)butan-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(4-methylcyclohexen-1-yl)butan-1-one is sourced from PubChem (CID 103450982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).