2-ethoxyhepta-1,6-diene

C9H16O — CID 89152787

IUPAC2-ethoxyhepta-1,6-diene
SMILESC=CCCCC(=C)OCC
InChIInChI=1S/C9H16O/c1-4-6-7-8-9(3)10-5-2/h4H,1,3,5-8H2,2H3
InChIKeyKUMLJPRAKUDXEB-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.89
Rot. Bonds6

About 2-ethoxyhepta-1,6-diene

2-ethoxyhepta-1,6-diene (PubChem CID 89152787) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 2-ethoxyhepta-1,6-diene.

Molecular Properties

Compound Name2-ethoxyhepta-1,6-diene
PubChem CID89152787
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name2-ethoxyhepta-1,6-diene
SMILESC=CCCCC(=C)OCC
InChIInChI=1S/C9H16O/c1-4-6-7-8-9(3)10-5-2/h4H,1,3,5-8H2,2H3
InChIKeyKUMLJPRAKUDXEB-UHFFFAOYSA-N
XLogP2.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 2-ethoxyhepta-1,6-diene?
The IUPAC name of 2-ethoxyhepta-1,6-diene (CID 89152787) is 2-ethoxyhepta-1,6-diene.
What is the SMILES notation for 2-ethoxyhepta-1,6-diene?
The canonical SMILES for 2-ethoxyhepta-1,6-diene is C=CCCCC(=C)OCC.
What is the InChIKey of 2-ethoxyhepta-1,6-diene?
The InChIKey is KUMLJPRAKUDXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-4-6-7-8-9(3)10-5-2/h4H,1,3,5-8H2,2H3.
What are the key properties of 2-ethoxyhepta-1,6-diene?
2-ethoxyhepta-1,6-diene has a molecular weight of 140.23 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyhepta-1,6-diene is sourced from PubChem (CID 89152787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).