[(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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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).