[(1S)-1-[(2S)-oxan-2-yl]prop-2-ynyl] acetate

C10H14O3 — CID 10797506

IUPAC[(1S)-1-[(2S)-oxan-2-yl]prop-2-ynyl] acetate
SMILESC#C[C@H](OC(C)=O)[C@@H]1CCCCO1
InChIInChI=1S/C10H14O3/c1-3-9(13-8(2)11)10-6-4-5-7-12-10/h1,9-10H,4-7H2,2H3/t9-,10-/m0/s1
InChIKeyACJSROWEBQFLJB-UWVGGRQHSA-N
MW182.22 g/mol
LogP1.12
Rot. Bonds2

About [(1S)-1-[(2S)-oxan-2-yl]prop-2-ynyl] acetate

[(1S)-1-[(2S)-oxan-2-yl]prop-2-ynyl] acetate (PubChem CID 10797506) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is [(1S)-1-[(2S)-oxan-2-yl]prop-2-ynyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(2S)-oxan-2-yl]prop-2-ynyl] acetate
PubChem CID10797506
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name[(1S)-1-[(2S)-oxan-2-yl]prop-2-ynyl] acetate
SMILESC#C[C@H](OC(C)=O)[C@@H]1CCCCO1
InChIInChI=1S/C10H14O3/c1-3-9(13-8(2)11)10-6-4-5-7-12-10/h1,9-10H,4-7H2,2H3/t9-,10-/m0/s1
InChIKeyACJSROWEBQFLJB-UWVGGRQHSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[(2R)-oxolan-2-yl]ethyl] acetate
CID 14358346
[2-hydroxy-1-(oxolan-2-yl)ethyl] acetate
CID 121404223
N-[1-(oxolan-2-yl)prop-2-ynyl]acetamide
CID 131019437
(1R)-1-[(2S)-oxan-2-yl]prop-2-yn-1-amine
CID 124573145
ethyl (2R)-2-acetyloxy-2-[(2R)-oxolan-2-yl]acetate
CID 11241385
(1S)-1-(oxolan-2-yl)prop-2-yn-1-ol
CID 130563392
2-(dimethoxymethyl)oxane
CID 101048405
5-methyl-4-(oxan-2-yl)hexan-2-one
CID 176760505
3-hydroxy-2-methyl-3-(oxan-2-yl)propanoic acid
CID 67731056
bis(oxan-2-yl)methanol
CID 173021788
2-fluoro-2-(oxan-2-yl)acetic acid
CID 105431817
(2S)-2-(methoxycarbonylamino)-2-[(2S)-oxan-2-yl]acetic acid
CID 129392106

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S)-oxan-2-yl]prop-2-ynyl] acetate?
The IUPAC name of [(1S)-1-[(2S)-oxan-2-yl]prop-2-ynyl] acetate (CID 10797506) is [(1S)-1-[(2S)-oxan-2-yl]prop-2-ynyl] acetate.
What is the SMILES notation for [(1S)-1-[(2S)-oxan-2-yl]prop-2-ynyl] acetate?
The canonical SMILES for [(1S)-1-[(2S)-oxan-2-yl]prop-2-ynyl] acetate is C#C[C@H](OC(C)=O)[C@@H]1CCCCO1.
What is the InChIKey of [(1S)-1-[(2S)-oxan-2-yl]prop-2-ynyl] acetate?
The InChIKey is ACJSROWEBQFLJB-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-9(13-8(2)11)10-6-4-5-7-12-10/h1,9-10H,4-7H2,2H3/t9-,10-/m0/s1.
What are the key properties of [(1S)-1-[(2S)-oxan-2-yl]prop-2-ynyl] acetate?
[(1S)-1-[(2S)-oxan-2-yl]prop-2-ynyl] acetate has a molecular weight of 182.22 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S)-oxan-2-yl]prop-2-ynyl] acetate is sourced from PubChem (CID 10797506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).