[(2E,4E)-4-methylocta-2,4-dienyl] acetate

C11H18O2 — CID 21472571

IUPAC[(2E,4E)-4-methylocta-2,4-dienyl] acetate
SMILESCCC/C=C(C)/C=C/COC(C)=O
InChIInChI=1S/C11H18O2/c1-4-5-7-10(2)8-6-9-13-11(3)12/h6-8H,4-5,9H2,1-3H3/b8-6+,10-7+
InChIKeyQWJIPKFFHASEEB-NBANWCDVSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds5

About [(2E,4E)-4-methylocta-2,4-dienyl] acetate

[(2E,4E)-4-methylocta-2,4-dienyl] acetate (PubChem CID 21472571) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is [(2E,4E)-4-methylocta-2,4-dienyl] acetate.

Molecular Properties

Compound Name[(2E,4E)-4-methylocta-2,4-dienyl] acetate
PubChem CID21472571
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name[(2E,4E)-4-methylocta-2,4-dienyl] acetate
SMILESCCC/C=C(C)/C=C/COC(C)=O
InChIInChI=1S/C11H18O2/c1-4-5-7-10(2)8-6-9-13-11(3)12/h6-8H,4-5,9H2,1-3H3/b8-6+,10-7+
InChIKeyQWJIPKFFHASEEB-NBANWCDVSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-4-methylocta-2,4-dien-1-amine
CID 55285493
[(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate
CID 88832469
(6-chloro-3-methylhexa-2,4-dienyl) acetate
CID 156769956
[(Z)-4-amino-4-oxobut-2-enyl] acetate;ethane
CID 169106172
[(2E,8Z)-tetradeca-2,8-dienyl] acetate
CID 177398223
[(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate
CID 101000206
4-ethoxypenta-2,4-dienyl acetate
CID 123296017
[(E)-5,5-dimethyl-4-oxohex-2-enyl] acetate
CID 100943080
methyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate
CID 132574733
[(3E,5E)-4-methyl-7-oxoocta-3,5-dienyl] acetate
CID 11790129
(3Z,5Z)-5-methylnona-3,5-dienenitrile
CID 143786949
[(2E,4E)-4-methylhexa-2,4-dienyl] propanoate
CID 15624868

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-4-methylocta-2,4-dienyl] acetate?
The IUPAC name of [(2E,4E)-4-methylocta-2,4-dienyl] acetate (CID 21472571) is [(2E,4E)-4-methylocta-2,4-dienyl] acetate.
What is the SMILES notation for [(2E,4E)-4-methylocta-2,4-dienyl] acetate?
The canonical SMILES for [(2E,4E)-4-methylocta-2,4-dienyl] acetate is CCC/C=C(C)/C=C/COC(C)=O.
What is the InChIKey of [(2E,4E)-4-methylocta-2,4-dienyl] acetate?
The InChIKey is QWJIPKFFHASEEB-NBANWCDVSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-7-10(2)8-6-9-13-11(3)12/h6-8H,4-5,9H2,1-3H3/b8-6+,10-7+.
What are the key properties of [(2E,4E)-4-methylocta-2,4-dienyl] acetate?
[(2E,4E)-4-methylocta-2,4-dienyl] acetate has a molecular weight of 182.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-4-methylocta-2,4-dienyl] acetate is sourced from PubChem (CID 21472571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).