[(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-yl] acetate

C13H18O2 — CID 11608150

IUPAC[(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
SMILESC#CC1=C(C)[C@@H](OC(C)=O)CCC1(C)C
InChIInChI=1S/C13H18O2/c1-6-11-9(2)12(15-10(3)14)7-8-13(11,4)5/h1,12H,7-8H2,2-5H3/t12-/m0/s1
InChIKeyMLEHFJGWUPHMPX-LBPRGKRZSA-N
MW206.28 g/mol
LogP2.69
Rot. Bonds1

About [(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-yl] acetate

[(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-yl] acetate (PubChem CID 11608150) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is [(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
PubChem CID11608150
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name[(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
SMILESC#CC1=C(C)[C@@H](OC(C)=O)CCC1(C)C
InChIInChI=1S/C13H18O2/c1-6-11-9(2)12(15-10(3)14)7-8-13(11,4)5/h1,12H,7-8H2,2-5H3/t12-/m0/s1
InChIKeyMLEHFJGWUPHMPX-LBPRGKRZSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-yl] acetate (CID 11608150) is [(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-yl] acetate is C#CC1=C(C)[C@@H](OC(C)=O)CCC1(C)C.
What is the InChIKey of [(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-yl] acetate?
The InChIKey is MLEHFJGWUPHMPX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18O2/c1-6-11-9(2)12(15-10(3)14)7-8-13(11,4)5/h1,12H,7-8H2,2-5H3/t12-/m0/s1.
What are the key properties of [(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-yl] acetate?
[(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-yl] acetate has a molecular weight of 206.28 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-ethynyl-2,4,4-trimethylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 11608150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).