[(1R)-4-ethyl-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

C13H22O2 — CID 10750956

IUPAC[(1R)-4-ethyl-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
SMILESCCC1=C(C)C[C@@H](OC(C)=O)CC1(C)C
InChIInChI=1S/C13H22O2/c1-6-12-9(2)7-11(15-10(3)14)8-13(12,4)5/h11H,6-8H2,1-5H3/t11-/m1/s1
InChIKeyKGSCAYZTBOBRCT-LLVKDONJSA-N
MW210.32 g/mol
LogP3.46
Rot. Bonds2

About [(1R)-4-ethyl-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

[(1R)-4-ethyl-3,5,5-trimethylcyclohex-3-en-1-yl] acetate (PubChem CID 10750956) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(1R)-4-ethyl-3,5,5-trimethylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-4-ethyl-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
PubChem CID10750956
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(1R)-4-ethyl-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
SMILESCCC1=C(C)C[C@@H](OC(C)=O)CC1(C)C
InChIInChI=1S/C13H22O2/c1-6-12-9(2)7-11(15-10(3)14)8-13(12,4)5/h11H,6-8H2,1-5H3/t11-/m1/s1
InChIKeyKGSCAYZTBOBRCT-LLVKDONJSA-N
XLogP3.46
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 ≤ 53.46
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

[(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate
CID 10672001
2,6,6-Trimethylcyclohexenemethyl acetate
CID 524247
3-Cyclohexen-1-ol, 3,5,5-trimethyl-, acetate
CID 90791
3-Cyclohexene-1-methanol, alpha,4,6,6-tetramethyl-, 1-acetate
CID 112702
[(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate
CID 102187216
alpha-(1,1-Dimethylethyl)-2,4,6-trimethylcyclohex-3-ene-1-methyl acetate
CID 25076611
Acetic acid, 1-methyl-3-(2,6,6-trimethylcyclohex-2-enyl)propyl ester
CID 564771
Acetic acid, 4a-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl ester
CID 583593
1-Methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)propyl acetate
CID 586024
(R)-4-ethynyl-3,5,5-trimethyl-3-cyclohexen-1-yl acetate
CID 11264226
1-(12-Acetoxydodecyl)-2,6,6-trimethyl-1-cyclohexene
CID 21999134
3-(2,6,6-Trimethylcyclohexen-1-yl)propyl acetate
CID 156666491

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-ethyl-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R)-4-ethyl-3,5,5-trimethylcyclohex-3-en-1-yl] acetate (CID 10750956) is [(1R)-4-ethyl-3,5,5-trimethylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R)-4-ethyl-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R)-4-ethyl-3,5,5-trimethylcyclohex-3-en-1-yl] acetate is CCC1=C(C)C[C@@H](OC(C)=O)CC1(C)C.
What is the InChIKey of [(1R)-4-ethyl-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The InChIKey is KGSCAYZTBOBRCT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H22O2/c1-6-12-9(2)7-11(15-10(3)14)8-13(12,4)5/h11H,6-8H2,1-5H3/t11-/m1/s1.
What are the key properties of [(1R)-4-ethyl-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
[(1R)-4-ethyl-3,5,5-trimethylcyclohex-3-en-1-yl] acetate has a molecular weight of 210.32 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-ethyl-3,5,5-trimethylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 10750956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).