[(1S)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate

C13H20O4 — CID 134840401

IUPAC[(1S)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate
SMILESC=CCOC1(C(C=C)OC(C)=O)CCCCO1
InChIInChI=1S/C13H20O4/c1-4-9-15-13(8-6-7-10-16-13)12(5-2)17-11(3)14/h4-5,12H,1-2,6-10H2,3H3
InChIKeyBPXLCQKDEZEAHD-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.20
Rot. Bonds6

About [(1S)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate

[(1S)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate (PubChem CID 134840401) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [(1S)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate
PubChem CID134840401
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[(1S)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate
SMILESC=CCOC1(C(C=C)OC(C)=O)CCCCO1
InChIInChI=1S/C13H20O4/c1-4-9-15-13(8-6-7-10-16-13)12(5-2)17-11(3)14/h4-5,12H,1-2,6-10H2,3H3
InChIKeyBPXLCQKDEZEAHD-UHFFFAOYSA-N
XLogP2.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-dideoxy-1,2,3,4-tetraacetate-L-galacto-hept-6-enopyranose
CID 58013660
(3,4,5-Triacetyloxy-6-ethenyloxan-2-yl)methyl acetate
CID 14212696
[(2R,3S,4S,5R,6R)-2,3,4,5,6-pentaacetyloxyoct-7-enyl] acetate
CID 11655536
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propa-1,2-dienyloxan-2-yl]methyl acetate
CID 91523983
[(1R)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate
CID 101414137
[(5R)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate
CID 134840284
[(1R)-1-(2-prop-2-enoxyoxan-2-yl)pent-4-enyl] acetate
CID 134840285
[(1R)-1-(2-prop-2-enoxyoxolan-2-yl)pent-4-enyl] acetate
CID 134840371
[(12R)-1,7-dioxaspiro[5.6]dodec-10-en-12-yl] acetate
CID 134858490
[(1R)-1-(2-prop-2-ynoxyoxan-2-yl)prop-2-enyl] acetate
CID 134858504
[(1R)-1-(2-but-3-enoxyoxan-2-yl)prop-2-enyl] acetate
CID 134858550
[(5S)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate
CID 134858589

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate?
The IUPAC name of [(1S)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate (CID 134840401) is [(1S)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate.
What is the SMILES notation for [(1S)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate?
The canonical SMILES for [(1S)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate is C=CCOC1(C(C=C)OC(C)=O)CCCCO1.
What is the InChIKey of [(1S)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate?
The InChIKey is BPXLCQKDEZEAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-9-15-13(8-6-7-10-16-13)12(5-2)17-11(3)14/h4-5,12H,1-2,6-10H2,3H3.
What are the key properties of [(1S)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate?
[(1S)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate has a molecular weight of 240.30 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-prop-2-enoxyoxan-2-yl)prop-2-enyl] acetate is sourced from PubChem (CID 134840401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).