1-ethoxyhepta-1,2-diene

C9H16O — CID 13244486

IUPAC1-ethoxyhepta-1,2-diene
SMILESCCCCC=C=COCC
InChIInChI=1S/C9H16O/c1-3-5-6-7-8-9-10-4-2/h7,9H,3-6H2,1-2H3
InChIKeyAIXKJKVLUCEKOG-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.88
Rot. Bonds5

About 1-ethoxyhepta-1,2-diene

1-ethoxyhepta-1,2-diene (PubChem CID 13244486) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 1-ethoxyhepta-1,2-diene.

Molecular Properties

Compound Name1-ethoxyhepta-1,2-diene
PubChem CID13244486
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name1-ethoxyhepta-1,2-diene
SMILESCCCCC=C=COCC
InChIInChI=1S/C9H16O/c1-3-5-6-7-8-9-10-4-2/h7,9H,3-6H2,1-2H3
InChIKeyAIXKJKVLUCEKOG-UHFFFAOYSA-N
XLogP2.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.88
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxyhepta-1,2-diene?
The IUPAC name of 1-ethoxyhepta-1,2-diene (CID 13244486) is 1-ethoxyhepta-1,2-diene.
What is the SMILES notation for 1-ethoxyhepta-1,2-diene?
The canonical SMILES for 1-ethoxyhepta-1,2-diene is CCCCC=C=COCC.
What is the InChIKey of 1-ethoxyhepta-1,2-diene?
The InChIKey is AIXKJKVLUCEKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-3-5-6-7-8-9-10-4-2/h7,9H,3-6H2,1-2H3.
What are the key properties of 1-ethoxyhepta-1,2-diene?
1-ethoxyhepta-1,2-diene has a molecular weight of 140.23 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyhepta-1,2-diene is sourced from PubChem (CID 13244486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).