[(E)-hept-3-en-5-yn-2-yl] acetate

C9H12O2 — CID 10820750

IUPAC[(E)-hept-3-en-5-yn-2-yl] acetate
SMILESCC#C/C=C/C(C)OC(C)=O
InChIInChI=1S/C9H12O2/c1-4-5-6-7-8(2)11-9(3)10/h6-8H,1-3H3/b7-6+
InChIKeyDCQGEGKQGDIMOT-VOTSOKGWSA-N
MW152.19 g/mol
LogP1.52
Rot. Bonds2

About [(E)-hept-3-en-5-yn-2-yl] acetate

[(E)-hept-3-en-5-yn-2-yl] acetate (PubChem CID 10820750) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is [(E)-hept-3-en-5-yn-2-yl] acetate.

Molecular Properties

Compound Name[(E)-hept-3-en-5-yn-2-yl] acetate
PubChem CID10820750
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name[(E)-hept-3-en-5-yn-2-yl] acetate
SMILESCC#C/C=C/C(C)OC(C)=O
InChIInChI=1S/C9H12O2/c1-4-5-6-7-8(2)11-9(3)10/h6-8H,1-3H3/b7-6+
InChIKeyDCQGEGKQGDIMOT-VOTSOKGWSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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

2-Hexenyl acetate, (2E)-
CID 2733294
Nonadienyl acetate, (2E,6Z)-
CID 5363120
2-Hexen-1-ol, 1-acetate
CID 17243
Hexenyl acetate, (2Z)-
CID 5363374
(Z)-pent-2-en-1-yl acetate
CID 5363400
(2E,6E)-Nona-2,6-dienyl acetate
CID 6437117
(2E,6Z)-Octa-2,6-dienyl acetate
CID 20836240
2,6-Nonadien-1-ol, acetate, (2E,6E)-
CID 105537
1,5-Undecadien-4-ol, 4-acetate
CID 115849
(2E,6Z)-2,6-Nonadien-1-Yl acetate
CID 124355621
2E,5-Hexadienyl acetate
CID 15420674
(e)-Pent-3-en-2-yl acetate
CID 10953522

Frequently Asked Questions

What is the IUPAC name of [(E)-hept-3-en-5-yn-2-yl] acetate?
The IUPAC name of [(E)-hept-3-en-5-yn-2-yl] acetate (CID 10820750) is [(E)-hept-3-en-5-yn-2-yl] acetate.
What is the SMILES notation for [(E)-hept-3-en-5-yn-2-yl] acetate?
The canonical SMILES for [(E)-hept-3-en-5-yn-2-yl] acetate is CC#C/C=C/C(C)OC(C)=O.
What is the InChIKey of [(E)-hept-3-en-5-yn-2-yl] acetate?
The InChIKey is DCQGEGKQGDIMOT-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H12O2/c1-4-5-6-7-8(2)11-9(3)10/h6-8H,1-3H3/b7-6+.
What are the key properties of [(E)-hept-3-en-5-yn-2-yl] acetate?
[(E)-hept-3-en-5-yn-2-yl] acetate has a molecular weight of 152.19 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hept-3-en-5-yn-2-yl] acetate is sourced from PubChem (CID 10820750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).