[(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate

C11H16O3 — CID 158004987

IUPAC[(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate
SMILESC#C[C@]1(CC)OC(OC(C)=O)C[C@@H]1C
InChIInChI=1S/C11H16O3/c1-5-11(6-2)8(3)7-10(14-11)13-9(4)12/h1,8,10H,6-7H2,2-4H3/t8-,10?,11+/m0/s1
InChIKeyFTQYWDPPPCQPKR-UMYMBVSISA-N
MW196.25 g/mol
LogP1.71
Rot. Bonds2

About [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate

[(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate (PubChem CID 158004987) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate.

Molecular Properties

Compound Name[(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate
PubChem CID158004987
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name[(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate
SMILESC#C[C@]1(CC)OC(OC(C)=O)C[C@@H]1C
InChIInChI=1S/C11H16O3/c1-5-11(6-2)8(3)7-10(14-11)13-9(4)12/h1,8,10H,6-7H2,2-4H3/t8-,10?,11+/m0/s1
InChIKeyFTQYWDPPPCQPKR-UMYMBVSISA-N
XLogP1.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate?
The IUPAC name of [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate (CID 158004987) is [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate.
What is the SMILES notation for [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate?
The canonical SMILES for [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate is C#C[C@]1(CC)OC(OC(C)=O)C[C@@H]1C.
What is the InChIKey of [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate?
The InChIKey is FTQYWDPPPCQPKR-UMYMBVSISA-N. The full InChI is InChI=1S/C11H16O3/c1-5-11(6-2)8(3)7-10(14-11)13-9(4)12/h1,8,10H,6-7H2,2-4H3/t8-,10?,11+/m0/s1.
What are the key properties of [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate?
[(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate has a molecular weight of 196.25 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl] acetate is sourced from PubChem (CID 158004987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).