[(E)-4-methylidenenon-5-enyl] acetate

C12H20O2 — CID 134916339

IUPAC[(E)-4-methylidenenon-5-enyl] acetate
SMILESC=C(/C=C/CCC)CCCOC(C)=O
InChIInChI=1S/C12H20O2/c1-4-5-6-8-11(2)9-7-10-14-12(3)13/h6,8H,2,4-5,7,9-10H2,1,3H3/b8-6+
InChIKeyQHJAANRXQCFKFJ-SOFGYWHQSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds7

About [(E)-4-methylidenenon-5-enyl] acetate

[(E)-4-methylidenenon-5-enyl] acetate (PubChem CID 134916339) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(E)-4-methylidenenon-5-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-methylidenenon-5-enyl] acetate
PubChem CID134916339
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(E)-4-methylidenenon-5-enyl] acetate
SMILESC=C(/C=C/CCC)CCCOC(C)=O
InChIInChI=1S/C12H20O2/c1-4-5-6-8-11(2)9-7-10-14-12(3)13/h6,8H,2,4-5,7,9-10H2,1,3H3/b8-6+
InChIKeyQHJAANRXQCFKFJ-SOFGYWHQSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-Octenyl propionate, (5Z)-
CID 11041412
6-Nonenyl acetate, (6Z)-
CID 5363389
6-Methyl-5-hepten-2-yl acetate
CID 87947
4-Decenyl acetate, (4Z)-
CID 5352830
5-Octenyl acetate, (5Z)-
CID 5352838
(E)-5-Decenyl acetate
CID 5363095
7,9-Dodecadienyl acetate, (7E,9Z)-
CID 1794807
8,10-Dodecadien-1-ol, 1-acetate, (8E,10E)-
CID 1747818
7,9-Dodecadienyl acetate, (7Z,9E)-
CID 6437401
1-Acetoxy-5-dodecene, (5E)-
CID 5363381
(E,E)-7,9-Dodecadien-1-yl acetate
CID 108581
7,9-Dodecadien-1-ol, 1-acetate, (7E,9E)-
CID 1794808

Frequently Asked Questions

What is the IUPAC name of [(E)-4-methylidenenon-5-enyl] acetate?
The IUPAC name of [(E)-4-methylidenenon-5-enyl] acetate (CID 134916339) is [(E)-4-methylidenenon-5-enyl] acetate.
What is the SMILES notation for [(E)-4-methylidenenon-5-enyl] acetate?
The canonical SMILES for [(E)-4-methylidenenon-5-enyl] acetate is C=C(/C=C/CCC)CCCOC(C)=O.
What is the InChIKey of [(E)-4-methylidenenon-5-enyl] acetate?
The InChIKey is QHJAANRXQCFKFJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-5-6-8-11(2)9-7-10-14-12(3)13/h6,8H,2,4-5,7,9-10H2,1,3H3/b8-6+.
What are the key properties of [(E)-4-methylidenenon-5-enyl] acetate?
[(E)-4-methylidenenon-5-enyl] acetate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-methylidenenon-5-enyl] acetate is sourced from PubChem (CID 134916339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).