[(1S,2S)-1-(1,3-dibutoxypropan-2-yloxy)-2-fluoropropyl] acetate

C16H31FO5 — CID 122453760

IUPAC[(1S,2S)-1-(1,3-dibutoxypropan-2-yloxy)-2-fluoropropyl] acetate
SMILESCCCCOCC(COCCCC)O[C@@H](OC(C)=O)[C@H](C)F
InChIInChI=1S/C16H31FO5/c1-5-7-9-19-11-15(12-20-10-8-6-2)22-16(13(3)17)21-14(4)18/h13,15-16H,5-12H2,1-4H3/t13-,16+/m0/s1
InChIKeyTUSOVQSEYBGXOP-XJKSGUPXSA-N
MW322.42 g/mol
LogP3.25
Rot. Bonds14

About [(1S,2S)-1-(1,3-dibutoxypropan-2-yloxy)-2-fluoropropyl] acetate

[(1S,2S)-1-(1,3-dibutoxypropan-2-yloxy)-2-fluoropropyl] acetate (PubChem CID 122453760) has the molecular formula C16H31FO5 and a molecular weight of 322.42 g/mol. Its IUPAC name is [(1S,2S)-1-(1,3-dibutoxypropan-2-yloxy)-2-fluoropropyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-1-(1,3-dibutoxypropan-2-yloxy)-2-fluoropropyl] acetate
PubChem CID122453760
Molecular FormulaC16H31FO5
Molecular Weight322.42 g/mol
Exact Mass322.22
IUPAC Name[(1S,2S)-1-(1,3-dibutoxypropan-2-yloxy)-2-fluoropropyl] acetate
SMILESCCCCOCC(COCCCC)O[C@@H](OC(C)=O)[C@H](C)F
InChIInChI=1S/C16H31FO5/c1-5-7-9-19-11-15(12-20-10-8-6-2)22-16(13(3)17)21-14(4)18/h13,15-16H,5-12H2,1-4H3/t13-,16+/m0/s1
InChIKeyTUSOVQSEYBGXOP-XJKSGUPXSA-N
XLogP3.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-Propanediol, 2-((acetyloxy)methoxy)-, 1,3-diacetate
CID 9794888
1,3-Di(propan-2-yloxy)propan-2-yloxymethyl 2,2,2-trifluoroacetate
CID 19748417
[1-Propan-2-yloxy-3-(1,1,2,2-tetrafluoroethoxy)propan-2-yl]oxymethyl acetate
CID 19748435
[1,3,4-Trifluoro-1-(1-propan-2-yloxybutoxy)butan-2-yl] acetate
CID 22934434
1,2-Diethoxyethyl 2-fluoropropanoate
CID 54529340
[acetyloxy-[(2R)-1,3-dibutoxy-2-(fluoromethyl)butan-2-yl]oxymethyl] acetate
CID 117960030
(2-Methyl-1,3-dioxolan-4-yl)methyl 2-fluoroacetate
CID 126494436
[3-Acetyloxy-2-(1-acetyloxy-2-fluoroethoxy)propyl] acetate
CID 129214216
[(2R,3S,4R)-2-acetyloxy-4-fluorooxolan-3-yl] acetate
CID 167036382
[(2R,3R,4S)-4-fluoro-5-methoxy-3-methoxycarbonyloxyoxolan-2-yl] acetate
CID 175038417
(2-Acetyloxy-4-fluorooxolan-3-yl) acetate
CID 175808706
3-(2-Methoxyethoxymethoxy)butyl acetate
CID 10059314

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(1,3-dibutoxypropan-2-yloxy)-2-fluoropropyl] acetate?
The IUPAC name of [(1S,2S)-1-(1,3-dibutoxypropan-2-yloxy)-2-fluoropropyl] acetate (CID 122453760) is [(1S,2S)-1-(1,3-dibutoxypropan-2-yloxy)-2-fluoropropyl] acetate.
What is the SMILES notation for [(1S,2S)-1-(1,3-dibutoxypropan-2-yloxy)-2-fluoropropyl] acetate?
The canonical SMILES for [(1S,2S)-1-(1,3-dibutoxypropan-2-yloxy)-2-fluoropropyl] acetate is CCCCOCC(COCCCC)O[C@@H](OC(C)=O)[C@H](C)F.
What is the InChIKey of [(1S,2S)-1-(1,3-dibutoxypropan-2-yloxy)-2-fluoropropyl] acetate?
The InChIKey is TUSOVQSEYBGXOP-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H31FO5/c1-5-7-9-19-11-15(12-20-10-8-6-2)22-16(13(3)17)21-14(4)18/h13,15-16H,5-12H2,1-4H3/t13-,16+/m0/s1.
What are the key properties of [(1S,2S)-1-(1,3-dibutoxypropan-2-yloxy)-2-fluoropropyl] acetate?
[(1S,2S)-1-(1,3-dibutoxypropan-2-yloxy)-2-fluoropropyl] acetate has a molecular weight of 322.42 g/mol, XLogP of 3.25, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(1,3-dibutoxypropan-2-yloxy)-2-fluoropropyl] acetate is sourced from PubChem (CID 122453760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).