[(2Z,5Z)-2,6-dimethylocta-2,5,7-trienyl] acetate

C12H18O2 — CID 54275944

IUPAC[(2Z,5Z)-2,6-dimethylocta-2,5,7-trienyl] acetate
SMILESC=C/C(C)=C\C/C=C(/C)COC(C)=O
InChIInChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,7-8H,1,6,9H2,2-4H3/b10-7-,11-8-
InChIKeyRNKUOBQYBVPNSU-DEFDFUCDSA-N
MW194.27 g/mol
LogP3.02
Rot. Bonds5

About [(2Z,5Z)-2,6-dimethylocta-2,5,7-trienyl] acetate

[(2Z,5Z)-2,6-dimethylocta-2,5,7-trienyl] acetate (PubChem CID 54275944) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(2Z,5Z)-2,6-dimethylocta-2,5,7-trienyl] acetate.

Molecular Properties

Compound Name[(2Z,5Z)-2,6-dimethylocta-2,5,7-trienyl] acetate
PubChem CID54275944
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(2Z,5Z)-2,6-dimethylocta-2,5,7-trienyl] acetate
SMILESC=C/C(C)=C\C/C=C(/C)COC(C)=O
InChIInChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,7-8H,1,6,9H2,2-4H3/b10-7-,11-8-
InChIKeyRNKUOBQYBVPNSU-DEFDFUCDSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2Z,5Z)-2,6-dimethylocta-2,5,7-trienyl] acetate?
The IUPAC name of [(2Z,5Z)-2,6-dimethylocta-2,5,7-trienyl] acetate (CID 54275944) is [(2Z,5Z)-2,6-dimethylocta-2,5,7-trienyl] acetate.
What is the SMILES notation for [(2Z,5Z)-2,6-dimethylocta-2,5,7-trienyl] acetate?
The canonical SMILES for [(2Z,5Z)-2,6-dimethylocta-2,5,7-trienyl] acetate is C=C/C(C)=C\C/C=C(/C)COC(C)=O.
What is the InChIKey of [(2Z,5Z)-2,6-dimethylocta-2,5,7-trienyl] acetate?
The InChIKey is RNKUOBQYBVPNSU-DEFDFUCDSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,7-8H,1,6,9H2,2-4H3/b10-7-,11-8-.
What are the key properties of [(2Z,5Z)-2,6-dimethylocta-2,5,7-trienyl] acetate?
[(2Z,5Z)-2,6-dimethylocta-2,5,7-trienyl] acetate has a molecular weight of 194.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,5Z)-2,6-dimethylocta-2,5,7-trienyl] acetate is sourced from PubChem (CID 54275944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).