(5E)-8-methoxy-3-(2-methoxyethyl)octa-1,5-diene

C12H22O2 — CID 102247682

IUPAC(5E)-8-methoxy-3-(2-methoxyethyl)octa-1,5-diene
SMILESC=CC(C/C=C/CCOC)CCOC
InChIInChI=1S/C12H22O2/c1-4-12(9-11-14-3)8-6-5-7-10-13-2/h4-6,12H,1,7-11H2,2-3H3/b6-5+
InChIKeyDTTNPYFVQVATEJ-AATRIKPKSA-N
MW198.31 g/mol
LogP2.81
Rot. Bonds9

About (5E)-8-methoxy-3-(2-methoxyethyl)octa-1,5-diene

(5E)-8-methoxy-3-(2-methoxyethyl)octa-1,5-diene (PubChem CID 102247682) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (5E)-8-methoxy-3-(2-methoxyethyl)octa-1,5-diene.

Molecular Properties

Compound Name(5E)-8-methoxy-3-(2-methoxyethyl)octa-1,5-diene
PubChem CID102247682
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(5E)-8-methoxy-3-(2-methoxyethyl)octa-1,5-diene
SMILESC=CC(C/C=C/CCOC)CCOC
InChIInChI=1S/C12H22O2/c1-4-12(9-11-14-3)8-6-5-7-10-13-2/h4-6,12H,1,7-11H2,2-3H3/b6-5+
InChIKeyDTTNPYFVQVATEJ-AATRIKPKSA-N
XLogP2.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-8-methoxy-3-(2-methoxyethyl)octa-1,5-diene?
The IUPAC name of (5E)-8-methoxy-3-(2-methoxyethyl)octa-1,5-diene (CID 102247682) is (5E)-8-methoxy-3-(2-methoxyethyl)octa-1,5-diene.
What is the SMILES notation for (5E)-8-methoxy-3-(2-methoxyethyl)octa-1,5-diene?
The canonical SMILES for (5E)-8-methoxy-3-(2-methoxyethyl)octa-1,5-diene is C=CC(C/C=C/CCOC)CCOC.
What is the InChIKey of (5E)-8-methoxy-3-(2-methoxyethyl)octa-1,5-diene?
The InChIKey is DTTNPYFVQVATEJ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-12(9-11-14-3)8-6-5-7-10-13-2/h4-6,12H,1,7-11H2,2-3H3/b6-5+.
What are the key properties of (5E)-8-methoxy-3-(2-methoxyethyl)octa-1,5-diene?
(5E)-8-methoxy-3-(2-methoxyethyl)octa-1,5-diene has a molecular weight of 198.31 g/mol, XLogP of 2.81, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-8-methoxy-3-(2-methoxyethyl)octa-1,5-diene is sourced from PubChem (CID 102247682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).