1-butoxy-4-methylcyclohexa-1,4-diene

C11H18O — CID 57029742

IUPAC1-butoxy-4-methylcyclohexa-1,4-diene
SMILESCCCCOC1=CCC(C)=CC1
InChIInChI=1S/C11H18O/c1-3-4-9-12-11-7-5-10(2)6-8-11/h5,8H,3-4,6-7,9H2,1-2H3
InChIKeyGPBIKSSEGHCFRH-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.43
Rot. Bonds4

About 1-butoxy-4-methylcyclohexa-1,4-diene

1-butoxy-4-methylcyclohexa-1,4-diene (PubChem CID 57029742) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 1-butoxy-4-methylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1-butoxy-4-methylcyclohexa-1,4-diene
PubChem CID57029742
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name1-butoxy-4-methylcyclohexa-1,4-diene
SMILESCCCCOC1=CCC(C)=CC1
InChIInChI=1S/C11H18O/c1-3-4-9-12-11-7-5-10(2)6-8-11/h5,8H,3-4,6-7,9H2,1-2H3
InChIKeyGPBIKSSEGHCFRH-UHFFFAOYSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 1-butoxy-4-methylcyclohexa-1,4-diene?
The IUPAC name of 1-butoxy-4-methylcyclohexa-1,4-diene (CID 57029742) is 1-butoxy-4-methylcyclohexa-1,4-diene.
What is the SMILES notation for 1-butoxy-4-methylcyclohexa-1,4-diene?
The canonical SMILES for 1-butoxy-4-methylcyclohexa-1,4-diene is CCCCOC1=CCC(C)=CC1.
What is the InChIKey of 1-butoxy-4-methylcyclohexa-1,4-diene?
The InChIKey is GPBIKSSEGHCFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-3-4-9-12-11-7-5-10(2)6-8-11/h5,8H,3-4,6-7,9H2,1-2H3.
What are the key properties of 1-butoxy-4-methylcyclohexa-1,4-diene?
1-butoxy-4-methylcyclohexa-1,4-diene has a molecular weight of 166.26 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-methylcyclohexa-1,4-diene is sourced from PubChem (CID 57029742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).