[(1S,2R)-1-ethynyl-2-prop-2-enylcyclohexyl] acetate

C13H18O2 — CID 102265725

IUPAC[(1S,2R)-1-ethynyl-2-prop-2-enylcyclohexyl] acetate
SMILESC#C[C@]1(OC(C)=O)CCCC[C@@H]1CC=C
InChIInChI=1S/C13H18O2/c1-4-8-12-9-6-7-10-13(12,5-2)15-11(3)14/h2,4,12H,1,6-10H2,3H3/t12-,13-/m0/s1
InChIKeySLFGETZSAIGCNX-STQMWFEESA-N
MW206.28 g/mol
LogP2.69
Rot. Bonds3

About [(1S,2R)-1-ethynyl-2-prop-2-enylcyclohexyl] acetate

[(1S,2R)-1-ethynyl-2-prop-2-enylcyclohexyl] acetate (PubChem CID 102265725) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is [(1S,2R)-1-ethynyl-2-prop-2-enylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2R)-1-ethynyl-2-prop-2-enylcyclohexyl] acetate
PubChem CID102265725
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name[(1S,2R)-1-ethynyl-2-prop-2-enylcyclohexyl] acetate
SMILESC#C[C@]1(OC(C)=O)CCCC[C@@H]1CC=C
InChIInChI=1S/C13H18O2/c1-4-8-12-9-6-7-10-13(12,5-2)15-11(3)14/h2,4,12H,1,6-10H2,3H3/t12-,13-/m0/s1
InChIKeySLFGETZSAIGCNX-STQMWFEESA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-2-prop-2-enylcyclohexane-1-carboxylic acid
CID 174583937
trans-(1S,2R)-1-ethenyl-2-prop-2-enylcyclohexan-1-ol
CID 10702229
[4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate
CID 54509211
[1,2-bis(prop-2-enyl)cyclohexyl] methanesulfonate
CID 87966025
(2-acetyloxy-2-cyanocyclohexyl) acetate
CID 54492124
2-prop-2-enylcyclohexane-1,1-diamine
CID 175214314
(1-ethynyl-2-hydroxycyclohexyl) carbamate
CID 45092421
tert-butyl [(1S,2R)-1-ethenyl-2-prop-2-ynylcyclohexyl] carbonate
CID 135076355
1-methyl-1-(1-methyl-2-prop-2-enylcyclopentyl)oxy-2-prop-2-enylcyclopentane
CID 70503780
7-oxabicyclo[4.1.0]heptan-1-yl acetate
CID 539060
(1-ethenyl-2-propan-2-ylcyclohexyl) acetate
CID 13293649
methyl 2-ethyl-1-methyl-6-prop-2-enylcyclohexane-1-carboxylate
CID 139497861

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-ethynyl-2-prop-2-enylcyclohexyl] acetate?
The IUPAC name of [(1S,2R)-1-ethynyl-2-prop-2-enylcyclohexyl] acetate (CID 102265725) is [(1S,2R)-1-ethynyl-2-prop-2-enylcyclohexyl] acetate.
What is the SMILES notation for [(1S,2R)-1-ethynyl-2-prop-2-enylcyclohexyl] acetate?
The canonical SMILES for [(1S,2R)-1-ethynyl-2-prop-2-enylcyclohexyl] acetate is C#C[C@]1(OC(C)=O)CCCC[C@@H]1CC=C.
What is the InChIKey of [(1S,2R)-1-ethynyl-2-prop-2-enylcyclohexyl] acetate?
The InChIKey is SLFGETZSAIGCNX-STQMWFEESA-N. The full InChI is InChI=1S/C13H18O2/c1-4-8-12-9-6-7-10-13(12,5-2)15-11(3)14/h2,4,12H,1,6-10H2,3H3/t12-,13-/m0/s1.
What are the key properties of [(1S,2R)-1-ethynyl-2-prop-2-enylcyclohexyl] acetate?
[(1S,2R)-1-ethynyl-2-prop-2-enylcyclohexyl] acetate has a molecular weight of 206.28 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-ethynyl-2-prop-2-enylcyclohexyl] acetate is sourced from PubChem (CID 102265725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).