4-ethoxyhepta-1,6-diene

C9H16O — CID 12755723

IUPAC4-ethoxyhepta-1,6-diene
SMILESC=CCC(CC=C)OCC
InChIInChI=1S/C9H16O/c1-4-7-9(8-5-2)10-6-3/h4-5,9H,1-2,6-8H2,3H3
InChIKeyNBIQLXJKKBILCE-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.54
Rot. Bonds6

About 4-ethoxyhepta-1,6-diene

4-ethoxyhepta-1,6-diene (PubChem CID 12755723) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 4-ethoxyhepta-1,6-diene.

Molecular Properties

Compound Name4-ethoxyhepta-1,6-diene
PubChem CID12755723
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name4-ethoxyhepta-1,6-diene
SMILESC=CCC(CC=C)OCC
InChIInChI=1S/C9H16O/c1-4-7-9(8-5-2)10-6-3/h4-5,9H,1-2,6-8H2,3H3
InChIKeyNBIQLXJKKBILCE-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-ethoxyhepta-1,6-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methoxyhept-1-ene
CID 12550392
4-Methoxy-1-octene
CID 12657009
Allylather
CID 12776575
1-Ethyl-2-propenyl ether
CID 21584883
1-Methyl-4-pentenyl ether
CID 57295639
4-Prop-2-enoxyhepta-1,6-diene
CID 87292368
4-Ethoxyhex-5-ene
CID 123831423
4-Propoxypent-1-enyl hypofluorite
CID 140539311
4-Butoxypent-1-enyl hypofluorite
CID 173343113
4-Propoxyhex-1-enyl hypofluorite
CID 173387860
4-Methoxy-1-pentene
CID 547696
3-But-3-enoxy-2,4-dimethylpenta-1,4-diene
CID 11116425

Frequently Asked Questions

What is the IUPAC name of 4-ethoxyhepta-1,6-diene?
The IUPAC name of 4-ethoxyhepta-1,6-diene (CID 12755723) is 4-ethoxyhepta-1,6-diene.
What is the SMILES notation for 4-ethoxyhepta-1,6-diene?
The canonical SMILES for 4-ethoxyhepta-1,6-diene is C=CCC(CC=C)OCC.
What is the InChIKey of 4-ethoxyhepta-1,6-diene?
The InChIKey is NBIQLXJKKBILCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-4-7-9(8-5-2)10-6-3/h4-5,9H,1-2,6-8H2,3H3.
What are the key properties of 4-ethoxyhepta-1,6-diene?
4-ethoxyhepta-1,6-diene has a molecular weight of 140.23 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxyhepta-1,6-diene is sourced from PubChem (CID 12755723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).