(4E)-3-methoxy-2,4,5-trimethylocta-2,4-diene

C12H22O — CID 134360434

IUPAC(4E)-3-methoxy-2,4,5-trimethylocta-2,4-diene
SMILESCCC/C(C)=C(\C)C(OC)=C(C)C
InChIInChI=1S/C12H22O/c1-7-8-10(4)11(5)12(13-6)9(2)3/h7-8H2,1-6H3/b11-10+
InChIKeyFOZFPJJSYSKQNS-ZHACJKMWSA-N
MW182.31 g/mol
LogP4.06
Rot. Bonds4

About (4E)-3-methoxy-2,4,5-trimethylocta-2,4-diene

(4E)-3-methoxy-2,4,5-trimethylocta-2,4-diene (PubChem CID 134360434) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (4E)-3-methoxy-2,4,5-trimethylocta-2,4-diene.

Molecular Properties

Compound Name(4E)-3-methoxy-2,4,5-trimethylocta-2,4-diene
PubChem CID134360434
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(4E)-3-methoxy-2,4,5-trimethylocta-2,4-diene
SMILESCCC/C(C)=C(\C)C(OC)=C(C)C
InChIInChI=1S/C12H22O/c1-7-8-10(4)11(5)12(13-6)9(2)3/h7-8H2,1-6H3/b11-10+
InChIKeyFOZFPJJSYSKQNS-ZHACJKMWSA-N
XLogP4.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-methoxy-2,4,5-trimethylocta-2,4-diene?
The IUPAC name of (4E)-3-methoxy-2,4,5-trimethylocta-2,4-diene (CID 134360434) is (4E)-3-methoxy-2,4,5-trimethylocta-2,4-diene.
What is the SMILES notation for (4E)-3-methoxy-2,4,5-trimethylocta-2,4-diene?
The canonical SMILES for (4E)-3-methoxy-2,4,5-trimethylocta-2,4-diene is CCC/C(C)=C(\C)C(OC)=C(C)C.
What is the InChIKey of (4E)-3-methoxy-2,4,5-trimethylocta-2,4-diene?
The InChIKey is FOZFPJJSYSKQNS-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H22O/c1-7-8-10(4)11(5)12(13-6)9(2)3/h7-8H2,1-6H3/b11-10+.
What are the key properties of (4E)-3-methoxy-2,4,5-trimethylocta-2,4-diene?
(4E)-3-methoxy-2,4,5-trimethylocta-2,4-diene has a molecular weight of 182.31 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methoxy-2,4,5-trimethylocta-2,4-diene is sourced from PubChem (CID 134360434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).