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

C13H22O2 — CID 79395499

IUPAC3-methyl-1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one
SMILESCC(C)C(=O)COCC1CC=CCC1C
InChIInChI=1S/C13H22O2/c1-10(2)13(14)9-15-8-12-7-5-4-6-11(12)3/h4-5,10-12H,6-9H2,1-3H3
InChIKeyYFOHDRBJAPWNGW-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.83
Rot. Bonds5

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

3-methyl-1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one (PubChem CID 79395499) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-methyl-1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one
PubChem CID79395499
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-methyl-1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one
SMILESCC(C)C(=O)COCC1CC=CCC1C
InChIInChI=1S/C13H22O2/c1-10(2)13(14)9-15-8-12-7-5-4-6-11(12)3/h4-5,10-12H,6-9H2,1-3H3
InChIKeyYFOHDRBJAPWNGW-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.83
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 3-methyl-1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one?
The IUPAC name of 3-methyl-1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one (CID 79395499) is 3-methyl-1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one is CC(C)C(=O)COCC1CC=CCC1C.
What is the InChIKey of 3-methyl-1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one?
The InChIKey is YFOHDRBJAPWNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(2)13(14)9-15-8-12-7-5-4-6-11(12)3/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of 3-methyl-1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one?
3-methyl-1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one has a molecular weight of 210.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-2-one is sourced from PubChem (CID 79395499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).