5-but-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene

C13H20O — CID 66824992

IUPAC5-but-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene
SMILESCCC=CC1(C)C=CC=CC1OCC
InChIInChI=1S/C13H20O/c1-4-6-10-13(3)11-8-7-9-12(13)14-5-2/h6-12H,4-5H2,1-3H3
InChIKeyBQHJWJDIFMZPQI-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.49
Rot. Bonds4

About 5-but-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene

5-but-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene (PubChem CID 66824992) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 5-but-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-but-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene
PubChem CID66824992
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name5-but-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene
SMILESCCC=CC1(C)C=CC=CC1OCC
InChIInChI=1S/C13H20O/c1-4-6-10-13(3)11-8-7-9-12(13)14-5-2/h6-12H,4-5H2,1-3H3
InChIKeyBQHJWJDIFMZPQI-UHFFFAOYSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene?
The IUPAC name of 5-but-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene (CID 66824992) is 5-but-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-but-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-but-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene is CCC=CC1(C)C=CC=CC1OCC.
What is the InChIKey of 5-but-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene?
The InChIKey is BQHJWJDIFMZPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-4-6-10-13(3)11-8-7-9-12(13)14-5-2/h6-12H,4-5H2,1-3H3.
What are the key properties of 5-but-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene?
5-but-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene has a molecular weight of 192.30 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-enyl-6-ethoxy-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 66824992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).