(1E,3E)-1-(1-ethoxyethoxy)octa-1,3-diene

C12H22O2 — CID 101426704

IUPAC(1E,3E)-1-(1-ethoxyethoxy)octa-1,3-diene
SMILESCCCC/C=C/C=C/OC(C)OCC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-9-10-11-14-12(3)13-5-2/h8-12H,4-7H2,1-3H3/b9-8+,11-10+
InChIKeyJPDOVNXXENNSLT-BNFZFUHLSA-N
MW198.31 g/mol
LogP3.65
Rot. Bonds8

About (1E,3E)-1-(1-ethoxyethoxy)octa-1,3-diene

(1E,3E)-1-(1-ethoxyethoxy)octa-1,3-diene (PubChem CID 101426704) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (1E,3E)-1-(1-ethoxyethoxy)octa-1,3-diene.

Molecular Properties

Compound Name(1E,3E)-1-(1-ethoxyethoxy)octa-1,3-diene
PubChem CID101426704
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(1E,3E)-1-(1-ethoxyethoxy)octa-1,3-diene
SMILESCCCC/C=C/C=C/OC(C)OCC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-9-10-11-14-12(3)13-5-2/h8-12H,4-7H2,1-3H3/b9-8+,11-10+
InChIKeyJPDOVNXXENNSLT-BNFZFUHLSA-N
XLogP3.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-(1-ethoxyethoxy)octa-1,3-diene?
The IUPAC name of (1E,3E)-1-(1-ethoxyethoxy)octa-1,3-diene (CID 101426704) is (1E,3E)-1-(1-ethoxyethoxy)octa-1,3-diene.
What is the SMILES notation for (1E,3E)-1-(1-ethoxyethoxy)octa-1,3-diene?
The canonical SMILES for (1E,3E)-1-(1-ethoxyethoxy)octa-1,3-diene is CCCC/C=C/C=C/OC(C)OCC.
What is the InChIKey of (1E,3E)-1-(1-ethoxyethoxy)octa-1,3-diene?
The InChIKey is JPDOVNXXENNSLT-BNFZFUHLSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-7-8-9-10-11-14-12(3)13-5-2/h8-12H,4-7H2,1-3H3/b9-8+,11-10+.
What are the key properties of (1E,3E)-1-(1-ethoxyethoxy)octa-1,3-diene?
(1E,3E)-1-(1-ethoxyethoxy)octa-1,3-diene has a molecular weight of 198.31 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-(1-ethoxyethoxy)octa-1,3-diene is sourced from PubChem (CID 101426704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).