[(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl acetate

C12H20O2 — CID 91750007

IUPAC[(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=CCC(C)(C)C[C@H]1C
InChIInChI=1S/C12H20O2/c1-9-7-12(3,4)6-5-11(9)8-14-10(2)13/h5,9H,6-8H2,1-4H3/t9-/m1/s1
InChIKeyQHJKSPVTMXZZCA-SECBINFHSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds2

About [(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl acetate

[(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl acetate (PubChem CID 91750007) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl acetate
PubChem CID91750007
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=CCC(C)(C)C[C@H]1C
InChIInChI=1S/C12H20O2/c1-9-7-12(3,4)6-5-11(9)8-14-10(2)13/h5,9H,6-8H2,1-4H3/t9-/m1/s1
InChIKeyQHJKSPVTMXZZCA-SECBINFHSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
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 [(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl acetate?
The IUPAC name of [(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl acetate (CID 91750007) is [(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl acetate is CC(=O)OCC1=CCC(C)(C)C[C@H]1C.
What is the InChIKey of [(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl acetate?
The InChIKey is QHJKSPVTMXZZCA-SECBINFHSA-N. The full InChI is InChI=1S/C12H20O2/c1-9-7-12(3,4)6-5-11(9)8-14-10(2)13/h5,9H,6-8H2,1-4H3/t9-/m1/s1.
What are the key properties of [(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl acetate?
[(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl acetate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 91750007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).