[(E,3S)-hept-4-en-6-yn-3-yl] acetate

C9H12O2 — CID 11499246

IUPAC[(E,3S)-hept-4-en-6-yn-3-yl] acetate
SMILESC#C/C=C/[C@H](CC)OC(C)=O
InChIInChI=1S/C9H12O2/c1-4-6-7-9(5-2)11-8(3)10/h1,6-7,9H,5H2,2-3H3/b7-6+/t9-/m0/s1
InChIKeyPCGONVOPHSQNQK-UCUJLANTSA-N
MW152.19 g/mol
LogP1.52
Rot. Bonds3

About [(E,3S)-hept-4-en-6-yn-3-yl] acetate

[(E,3S)-hept-4-en-6-yn-3-yl] acetate (PubChem CID 11499246) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is [(E,3S)-hept-4-en-6-yn-3-yl] acetate.

Molecular Properties

Compound Name[(E,3S)-hept-4-en-6-yn-3-yl] acetate
PubChem CID11499246
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name[(E,3S)-hept-4-en-6-yn-3-yl] acetate
SMILESC#C/C=C/[C@H](CC)OC(C)=O
InChIInChI=1S/C9H12O2/c1-4-6-7-9(5-2)11-8(3)10/h1,6-7,9H,5H2,2-3H3/b7-6+/t9-/m0/s1
InChIKeyPCGONVOPHSQNQK-UCUJLANTSA-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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R)-pent-1-en-3-yl] acetate
CID 92859949
[(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate
CID 101356857
[(E)-1-(4-methylphenyl)sulfonylpent-1-en-3-yl] acetate
CID 14245590
[(Z,2S)-hept-3-en-6-yn-2-yl] acetate
CID 11240593
1-silylpropyl acetate
CID 173180610
1-hydroxypropyl acetate
CID 21275092
[(E)-1-[2,2,4-trimethyl-3-(2-oxobut-3-enyl)cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate
CID 10567585
1-prop-2-enoxypropyl acetate
CID 142726831
2-acetyloxytrideca-3,5,11-trien-7,9-diynyl acetate
CID 85159009
(1-ethylsulfanyl-3-oxopropan-2-yl) acetate
CID 57293640
3-acetyloxypent-4-enyl acetate
CID 12815001
ethyl (Z)-pent-2-en-4-ynoate
CID 10887897

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-hept-4-en-6-yn-3-yl] acetate?
The IUPAC name of [(E,3S)-hept-4-en-6-yn-3-yl] acetate (CID 11499246) is [(E,3S)-hept-4-en-6-yn-3-yl] acetate.
What is the SMILES notation for [(E,3S)-hept-4-en-6-yn-3-yl] acetate?
The canonical SMILES for [(E,3S)-hept-4-en-6-yn-3-yl] acetate is C#C/C=C/[C@H](CC)OC(C)=O.
What is the InChIKey of [(E,3S)-hept-4-en-6-yn-3-yl] acetate?
The InChIKey is PCGONVOPHSQNQK-UCUJLANTSA-N. The full InChI is InChI=1S/C9H12O2/c1-4-6-7-9(5-2)11-8(3)10/h1,6-7,9H,5H2,2-3H3/b7-6+/t9-/m0/s1.
What are the key properties of [(E,3S)-hept-4-en-6-yn-3-yl] acetate?
[(E,3S)-hept-4-en-6-yn-3-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 [(E,3S)-hept-4-en-6-yn-3-yl] acetate is sourced from PubChem (CID 11499246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).