[(E)-4-methyloct-4-en-1,7-diyn-3-yl] acetate

C11H12O2 — CID 88760475

IUPAC[(E)-4-methyloct-4-en-1,7-diyn-3-yl] acetate
SMILESC#CC/C=C(\C)C(C#C)OC(C)=O
InChIInChI=1S/C11H12O2/c1-5-7-8-9(3)11(6-2)13-10(4)12/h1-2,8,11H,7H2,3-4H3/b9-8+
InChIKeyBTFNUONIUNSDTL-CMDGGOBGSA-N
MW176.22 g/mol
LogP1.52
Rot. Bonds3

About [(E)-4-methyloct-4-en-1,7-diyn-3-yl] acetate

[(E)-4-methyloct-4-en-1,7-diyn-3-yl] acetate (PubChem CID 88760475) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is [(E)-4-methyloct-4-en-1,7-diyn-3-yl] acetate.

Molecular Properties

Compound Name[(E)-4-methyloct-4-en-1,7-diyn-3-yl] acetate
PubChem CID88760475
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name[(E)-4-methyloct-4-en-1,7-diyn-3-yl] acetate
SMILESC#CC/C=C(\C)C(C#C)OC(C)=O
InChIInChI=1S/C11H12O2/c1-5-7-8-9(3)11(6-2)13-10(4)12/h1-2,8,11H,7H2,3-4H3/b9-8+
InChIKeyBTFNUONIUNSDTL-CMDGGOBGSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
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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Frequently Asked Questions

What is the IUPAC name of [(E)-4-methyloct-4-en-1,7-diyn-3-yl] acetate?
The IUPAC name of [(E)-4-methyloct-4-en-1,7-diyn-3-yl] acetate (CID 88760475) is [(E)-4-methyloct-4-en-1,7-diyn-3-yl] acetate.
What is the SMILES notation for [(E)-4-methyloct-4-en-1,7-diyn-3-yl] acetate?
The canonical SMILES for [(E)-4-methyloct-4-en-1,7-diyn-3-yl] acetate is C#CC/C=C(\C)C(C#C)OC(C)=O.
What is the InChIKey of [(E)-4-methyloct-4-en-1,7-diyn-3-yl] acetate?
The InChIKey is BTFNUONIUNSDTL-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H12O2/c1-5-7-8-9(3)11(6-2)13-10(4)12/h1-2,8,11H,7H2,3-4H3/b9-8+.
What are the key properties of [(E)-4-methyloct-4-en-1,7-diyn-3-yl] acetate?
[(E)-4-methyloct-4-en-1,7-diyn-3-yl] acetate has a molecular weight of 176.22 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)-4-methyloct-4-en-1,7-diyn-3-yl] acetate is sourced from PubChem (CID 88760475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).