1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one

C12H20O2 — CID 62039566

IUPAC1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one
SMILESCCC(=O)COCC1CC=CCC1C
InChIInChI=1S/C12H20O2/c1-3-12(13)9-14-8-11-7-5-4-6-10(11)2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyLJTPUFRDOCBOPY-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.58
Rot. Bonds5

About 1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one

1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one (PubChem CID 62039566) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one.

Molecular Properties

Compound Name1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one
PubChem CID62039566
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one
SMILESCCC(=O)COCC1CC=CCC1C
InChIInChI=1S/C12H20O2/c1-3-12(13)9-14-8-11-7-5-4-6-10(11)2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyLJTPUFRDOCBOPY-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one?
The IUPAC name of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one (CID 62039566) is 1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one.
What is the SMILES notation for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one?
The canonical SMILES for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one is CCC(=O)COCC1CC=CCC1C.
What is the InChIKey of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one?
The InChIKey is LJTPUFRDOCBOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-12(13)9-14-8-11-7-5-4-6-10(11)2/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one?
1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one is sourced from PubChem (CID 62039566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).