2-(4-methoxybutoxy)-1,3,5-trimethylcyclohexa-1,3-diene

C14H24O2 — CID 71156306

IUPAC2-(4-methoxybutoxy)-1,3,5-trimethylcyclohexa-1,3-diene
SMILESCOCCCCOC1=C(C)CC(C)C=C1C
InChIInChI=1S/C14H24O2/c1-11-9-12(2)14(13(3)10-11)16-8-6-5-7-15-4/h9,11H,5-8,10H2,1-4H3
InChIKeyFHGXSGWPSSBSTQ-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.69
Rot. Bonds6

About 2-(4-methoxybutoxy)-1,3,5-trimethylcyclohexa-1,3-diene

2-(4-methoxybutoxy)-1,3,5-trimethylcyclohexa-1,3-diene (PubChem CID 71156306) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 2-(4-methoxybutoxy)-1,3,5-trimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-methoxybutoxy)-1,3,5-trimethylcyclohexa-1,3-diene
PubChem CID71156306
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name2-(4-methoxybutoxy)-1,3,5-trimethylcyclohexa-1,3-diene
SMILESCOCCCCOC1=C(C)CC(C)C=C1C
InChIInChI=1S/C14H24O2/c1-11-9-12(2)14(13(3)10-11)16-8-6-5-7-15-4/h9,11H,5-8,10H2,1-4H3
InChIKeyFHGXSGWPSSBSTQ-UHFFFAOYSA-N
XLogP3.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutoxy)-1,3,5-trimethylcyclohexa-1,3-diene?
The IUPAC name of 2-(4-methoxybutoxy)-1,3,5-trimethylcyclohexa-1,3-diene (CID 71156306) is 2-(4-methoxybutoxy)-1,3,5-trimethylcyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-methoxybutoxy)-1,3,5-trimethylcyclohexa-1,3-diene?
The canonical SMILES for 2-(4-methoxybutoxy)-1,3,5-trimethylcyclohexa-1,3-diene is COCCCCOC1=C(C)CC(C)C=C1C.
What is the InChIKey of 2-(4-methoxybutoxy)-1,3,5-trimethylcyclohexa-1,3-diene?
The InChIKey is FHGXSGWPSSBSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-11-9-12(2)14(13(3)10-11)16-8-6-5-7-15-4/h9,11H,5-8,10H2,1-4H3.
What are the key properties of 2-(4-methoxybutoxy)-1,3,5-trimethylcyclohexa-1,3-diene?
2-(4-methoxybutoxy)-1,3,5-trimethylcyclohexa-1,3-diene has a molecular weight of 224.34 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutoxy)-1,3,5-trimethylcyclohexa-1,3-diene is sourced from PubChem (CID 71156306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).