[(5E)-3,7-dimethylocta-1,5,7-trien-3-yl] acetate

C12H18O2 — CID 5352141

IUPAC[(5E)-3,7-dimethylocta-1,5,7-trien-3-yl] acetate
SMILESC=CC(C)(C/C=C/C(=C)C)OC(C)=O
InChIInChI=1S/C12H18O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6-8H,1-2,9H2,3-5H3/b8-7+
InChIKeyBTTUBYGGUJLPGO-BQYQJAHWSA-N
MW194.27 g/mol
LogP3.02
Rot. Bonds5

About [(5E)-3,7-dimethylocta-1,5,7-trien-3-yl] acetate

[(5E)-3,7-dimethylocta-1,5,7-trien-3-yl] acetate (PubChem CID 5352141) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(5E)-3,7-dimethylocta-1,5,7-trien-3-yl] acetate.

Molecular Properties

Compound Name[(5E)-3,7-dimethylocta-1,5,7-trien-3-yl] acetate
PubChem CID5352141
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(5E)-3,7-dimethylocta-1,5,7-trien-3-yl] acetate
SMILESC=CC(C)(C/C=C/C(=C)C)OC(C)=O
InChIInChI=1S/C12H18O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6-8H,1-2,9H2,3-5H3/b8-7+
InChIKeyBTTUBYGGUJLPGO-BQYQJAHWSA-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 [(5E)-3,7-dimethylocta-1,5,7-trien-3-yl] acetate?
The IUPAC name of [(5E)-3,7-dimethylocta-1,5,7-trien-3-yl] acetate (CID 5352141) is [(5E)-3,7-dimethylocta-1,5,7-trien-3-yl] acetate.
What is the SMILES notation for [(5E)-3,7-dimethylocta-1,5,7-trien-3-yl] acetate?
The canonical SMILES for [(5E)-3,7-dimethylocta-1,5,7-trien-3-yl] acetate is C=CC(C)(C/C=C/C(=C)C)OC(C)=O.
What is the InChIKey of [(5E)-3,7-dimethylocta-1,5,7-trien-3-yl] acetate?
The InChIKey is BTTUBYGGUJLPGO-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H18O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6-8H,1-2,9H2,3-5H3/b8-7+.
What are the key properties of [(5E)-3,7-dimethylocta-1,5,7-trien-3-yl] acetate?
[(5E)-3,7-dimethylocta-1,5,7-trien-3-yl] 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 [(5E)-3,7-dimethylocta-1,5,7-trien-3-yl] acetate is sourced from PubChem (CID 5352141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).