(4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate

C13H18O2 — CID 14631295

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

About (4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate

(4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate (PubChem CID 14631295) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate
PubChem CID14631295
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate
SMILESC#CC1=C(C)CC(OC(C)=O)CC1(C)C
InChIInChI=1S/C13H18O2/c1-6-12-9(2)7-11(15-10(3)14)8-13(12,4)5/h1,11H,7-8H2,2-5H3
InChIKeySFTHJEBLEODFEE-UHFFFAOYSA-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 (4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate?
The IUPAC name of (4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate (CID 14631295) is (4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate?
The canonical SMILES for (4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate is C#CC1=C(C)CC(OC(C)=O)CC1(C)C.
What is the InChIKey of (4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate?
The InChIKey is SFTHJEBLEODFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-6-12-9(2)7-11(15-10(3)14)8-13(12,4)5/h1,11H,7-8H2,2-5H3.
What are the key properties of (4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate?
(4-ethynyl-3,5,5-trimethylcyclohex-3-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 (4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 14631295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).