[(Z,2S)-hept-3-en-6-yn-2-yl] acetate

C9H12O2 — CID 11240593

IUPAC[(Z,2S)-hept-3-en-6-yn-2-yl] acetate
SMILESC#CC/C=C\[C@H](C)OC(C)=O
InChIInChI=1S/C9H12O2/c1-4-5-6-7-8(2)11-9(3)10/h1,6-8H,5H2,2-3H3/b7-6-/t8-/m0/s1
InChIKeyZLQHDUJONQFWDX-UAPHAKCISA-N
MW152.19 g/mol
LogP1.52
Rot. Bonds3

About [(Z,2S)-hept-3-en-6-yn-2-yl] acetate

[(Z,2S)-hept-3-en-6-yn-2-yl] acetate (PubChem CID 11240593) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is [(Z,2S)-hept-3-en-6-yn-2-yl] acetate.

Molecular Properties

Compound Name[(Z,2S)-hept-3-en-6-yn-2-yl] acetate
PubChem CID11240593
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name[(Z,2S)-hept-3-en-6-yn-2-yl] acetate
SMILESC#CC/C=C\[C@H](C)OC(C)=O
InChIInChI=1S/C9H12O2/c1-4-5-6-7-8(2)11-9(3)10/h1,6-8H,5H2,2-3H3/b7-6-/t8-/m0/s1
InChIKeyZLQHDUJONQFWDX-UAPHAKCISA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
[(E)-6-methylhept-3-en-2-yl] acetate
CID 135085622
[(E,2R)-4-cyanobut-3-en-2-yl] acetate
CID 11412427
[(2R,6R)-6,10-dimethylundec-3-en-2-yl] acetate
CID 54562793
[(E)-4-methyloct-4-en-1,7-diyn-3-yl] acetate
CID 88760475
[(3E,5E)-hepta-3,5-dien-2-yl] acetate
CID 12755488
[(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate
CID 131888386
[(2R)-but-3-en-2-yl] acetate
CID 11378468
[(E,3R,4R)-2,4-dimethyl-7-oxo-7-(prop-2-ynylamino)hept-5-en-3-yl] acetate
CID 10753249
5-methylsulfonyloxyhex-3-en-2-yl acetate
CID 123401405
[(3S,4E,16E,18S)-18-acetyloxyicosa-4,16-dien-1,19-diyn-3-yl] acetate
CID 10883568
methyl (Z)-oct-4-en-7-ynoate
CID 162411780

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-hept-3-en-6-yn-2-yl] acetate?
The IUPAC name of [(Z,2S)-hept-3-en-6-yn-2-yl] acetate (CID 11240593) is [(Z,2S)-hept-3-en-6-yn-2-yl] acetate.
What is the SMILES notation for [(Z,2S)-hept-3-en-6-yn-2-yl] acetate?
The canonical SMILES for [(Z,2S)-hept-3-en-6-yn-2-yl] acetate is C#CC/C=C\[C@H](C)OC(C)=O.
What is the InChIKey of [(Z,2S)-hept-3-en-6-yn-2-yl] acetate?
The InChIKey is ZLQHDUJONQFWDX-UAPHAKCISA-N. The full InChI is InChI=1S/C9H12O2/c1-4-5-6-7-8(2)11-9(3)10/h1,6-8H,5H2,2-3H3/b7-6-/t8-/m0/s1.
What are the key properties of [(Z,2S)-hept-3-en-6-yn-2-yl] acetate?
[(Z,2S)-hept-3-en-6-yn-2-yl] acetate has a molecular weight of 152.19 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-hept-3-en-6-yn-2-yl] acetate is sourced from PubChem (CID 11240593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).