[(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate

C13H22O2 — CID 163035424

IUPAC[(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C(C)CC[C@@H](C)C1(C)C
InChIInChI=1S/C13H22O2/c1-9-6-7-10(2)13(4,5)12(9)8-15-11(3)14/h10H,6-8H2,1-5H3/t10-/m1/s1
InChIKeyVTGRGCQCXYJPDC-SNVBAGLBSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds2

About [(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate

[(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate (PubChem CID 163035424) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate
PubChem CID163035424
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C(C)CC[C@@H](C)C1(C)C
InChIInChI=1S/C13H22O2/c1-9-6-7-10(2)13(4,5)12(9)8-15-11(3)14/h10H,6-8H2,1-5H3/t10-/m1/s1
InChIKeyVTGRGCQCXYJPDC-SNVBAGLBSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Myrtenyl acetate
CID 11435490
(6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl acetate
CID 61262
(-)-Myrtenyl acetate
CID 12635160
1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
Myrtenyl isobutyrate
CID 119853
[(2Z,6E)-3-(acetyloxymethyl)-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate
CID 101023991
[(1R,5S,7aS)-1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl] acetate
CID 162920601
Piperityl acetate
CID 102578
2,6,6-Trimethylcyclohexenemethyl acetate
CID 524247
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
cis-Piperitol, acetate
CID 6427492
3-[(E)-4-methyl-6-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-2H-furan-5-one
CID 171345982

Frequently Asked Questions

What is the IUPAC name of [(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate?
The IUPAC name of [(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate (CID 163035424) is [(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate is CC(=O)OCC1=C(C)CC[C@@H](C)C1(C)C.
What is the InChIKey of [(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate?
The InChIKey is VTGRGCQCXYJPDC-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-6-7-10(2)13(4,5)12(9)8-15-11(3)14/h10H,6-8H2,1-5H3/t10-/m1/s1.
What are the key properties of [(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate?
[(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate has a molecular weight of 210.32 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 163035424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).