5-(4-methoxybutoxymethyl)-5-methylcyclohexa-1,3-diene

C13H22O2 — CID 170120488

IUPAC5-(4-methoxybutoxymethyl)-5-methylcyclohexa-1,3-diene
SMILESCOCCCCOCC1(C)C=CC=CC1
InChIInChI=1S/C13H22O2/c1-13(8-4-3-5-9-13)12-15-11-7-6-10-14-2/h3-5,8H,6-7,9-12H2,1-2H3
InChIKeyIGMZHUNGPIATFU-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.95
Rot. Bonds7

About 5-(4-methoxybutoxymethyl)-5-methylcyclohexa-1,3-diene

5-(4-methoxybutoxymethyl)-5-methylcyclohexa-1,3-diene (PubChem CID 170120488) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 5-(4-methoxybutoxymethyl)-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(4-methoxybutoxymethyl)-5-methylcyclohexa-1,3-diene
PubChem CID170120488
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name5-(4-methoxybutoxymethyl)-5-methylcyclohexa-1,3-diene
SMILESCOCCCCOCC1(C)C=CC=CC1
InChIInChI=1S/C13H22O2/c1-13(8-4-3-5-9-13)12-15-11-7-6-10-14-2/h3-5,8H,6-7,9-12H2,1-2H3
InChIKeyIGMZHUNGPIATFU-UHFFFAOYSA-N
XLogP2.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.95
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 5-(4-methoxybutoxymethyl)-5-methylcyclohexa-1,3-diene?
The IUPAC name of 5-(4-methoxybutoxymethyl)-5-methylcyclohexa-1,3-diene (CID 170120488) is 5-(4-methoxybutoxymethyl)-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(4-methoxybutoxymethyl)-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-(4-methoxybutoxymethyl)-5-methylcyclohexa-1,3-diene is COCCCCOCC1(C)C=CC=CC1.
What is the InChIKey of 5-(4-methoxybutoxymethyl)-5-methylcyclohexa-1,3-diene?
The InChIKey is IGMZHUNGPIATFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-13(8-4-3-5-9-13)12-15-11-7-6-10-14-2/h3-5,8H,6-7,9-12H2,1-2H3.
What are the key properties of 5-(4-methoxybutoxymethyl)-5-methylcyclohexa-1,3-diene?
5-(4-methoxybutoxymethyl)-5-methylcyclohexa-1,3-diene has a molecular weight of 210.32 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxybutoxymethyl)-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 170120488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).