[(4S,5S)-5-acetyloxyhept-1-en-6-yn-4-yl] acetate

C11H14O4 — CID 10703638

IUPAC[(4S,5S)-5-acetyloxyhept-1-en-6-yn-4-yl] acetate
SMILESC#C[C@H](OC(C)=O)[C@H](CC=C)OC(C)=O
InChIInChI=1S/C11H14O4/c1-5-7-11(15-9(4)13)10(6-2)14-8(3)12/h2,5,10-11H,1,7H2,3-4H3/t10-,11-/m0/s1
InChIKeyMOLDGGNAWIOHAM-QWRGUYRKSA-N
MW210.23 g/mol
LogP1.06
Rot. Bonds5

About [(4S,5S)-5-acetyloxyhept-1-en-6-yn-4-yl] acetate

[(4S,5S)-5-acetyloxyhept-1-en-6-yn-4-yl] acetate (PubChem CID 10703638) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is [(4S,5S)-5-acetyloxyhept-1-en-6-yn-4-yl] acetate.

Molecular Properties

Compound Name[(4S,5S)-5-acetyloxyhept-1-en-6-yn-4-yl] acetate
PubChem CID10703638
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name[(4S,5S)-5-acetyloxyhept-1-en-6-yn-4-yl] acetate
SMILESC#C[C@H](OC(C)=O)[C@H](CC=C)OC(C)=O
InChIInChI=1S/C11H14O4/c1-5-7-11(15-9(4)13)10(6-2)14-8(3)12/h2,5,10-11H,1,7H2,3-4H3/t10-,11-/m0/s1
InChIKeyMOLDGGNAWIOHAM-QWRGUYRKSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-Acetyloxypentadeca-3,9,12-trien-1-yn-7-yl acetate
CID 74051233
[(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate
CID 101356857
[(3E,6S,7S,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate
CID 163011345
Hept-6-en-1-yn-3-yl acetate
CID 11446449
2,3-Diacetyloxyhex-5-enyl acetate
CID 13541830
[(4R,5S,6S)-5,6-diacetyloxyoct-7-en-1-yn-4-yl] acetate
CID 134887104
[(3S)-hept-6-en-1-yn-3-yl] acetate
CID 135042453
methyl (4S)-4-methoxyoct-7-en-2-ynoate
CID 135042531
[(5R)-undec-1-en-6-yn-5-yl] acetate
CID 135042539
1-Acetylperoxypent-4-en-2-yl acetate
CID 53779109
2-Acetyloxypent-4-enyl acetate
CID 162358766
[(3S,4S)-3-acetyloxyundec-1-en-6-yn-4-yl] acetate
CID 10563702

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-acetyloxyhept-1-en-6-yn-4-yl] acetate?
The IUPAC name of [(4S,5S)-5-acetyloxyhept-1-en-6-yn-4-yl] acetate (CID 10703638) is [(4S,5S)-5-acetyloxyhept-1-en-6-yn-4-yl] acetate.
What is the SMILES notation for [(4S,5S)-5-acetyloxyhept-1-en-6-yn-4-yl] acetate?
The canonical SMILES for [(4S,5S)-5-acetyloxyhept-1-en-6-yn-4-yl] acetate is C#C[C@H](OC(C)=O)[C@H](CC=C)OC(C)=O.
What is the InChIKey of [(4S,5S)-5-acetyloxyhept-1-en-6-yn-4-yl] acetate?
The InChIKey is MOLDGGNAWIOHAM-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H14O4/c1-5-7-11(15-9(4)13)10(6-2)14-8(3)12/h2,5,10-11H,1,7H2,3-4H3/t10-,11-/m0/s1.
What are the key properties of [(4S,5S)-5-acetyloxyhept-1-en-6-yn-4-yl] acetate?
[(4S,5S)-5-acetyloxyhept-1-en-6-yn-4-yl] acetate has a molecular weight of 210.23 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-acetyloxyhept-1-en-6-yn-4-yl] acetate is sourced from PubChem (CID 10703638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).