1-(4-methoxybutoxymethyl)-4-pentoxycyclohexa-1,3-diene

C17H30O3 — CID 90151961

IUPAC1-(4-methoxybutoxymethyl)-4-pentoxycyclohexa-1,3-diene
SMILESCCCCCOC1=CC=C(COCCCCOC)CC1
InChIInChI=1S/C17H30O3/c1-3-4-5-14-20-17-10-8-16(9-11-17)15-19-13-7-6-12-18-2/h8,10H,3-7,9,11-15H2,1-2H3
InChIKeyZACHTSPJMFWZTL-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.24
Rot. Bonds12

About 1-(4-methoxybutoxymethyl)-4-pentoxycyclohexa-1,3-diene

1-(4-methoxybutoxymethyl)-4-pentoxycyclohexa-1,3-diene (PubChem CID 90151961) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 1-(4-methoxybutoxymethyl)-4-pentoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(4-methoxybutoxymethyl)-4-pentoxycyclohexa-1,3-diene
PubChem CID90151961
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name1-(4-methoxybutoxymethyl)-4-pentoxycyclohexa-1,3-diene
SMILESCCCCCOC1=CC=C(COCCCCOC)CC1
InChIInChI=1S/C17H30O3/c1-3-4-5-14-20-17-10-8-16(9-11-17)15-19-13-7-6-12-18-2/h8,10H,3-7,9,11-15H2,1-2H3
InChIKeyZACHTSPJMFWZTL-UHFFFAOYSA-N
XLogP4.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(4-methoxybutoxymethyl)-4-pentoxycyclohexa-1,3-diene?
The IUPAC name of 1-(4-methoxybutoxymethyl)-4-pentoxycyclohexa-1,3-diene (CID 90151961) is 1-(4-methoxybutoxymethyl)-4-pentoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-(4-methoxybutoxymethyl)-4-pentoxycyclohexa-1,3-diene?
The canonical SMILES for 1-(4-methoxybutoxymethyl)-4-pentoxycyclohexa-1,3-diene is CCCCCOC1=CC=C(COCCCCOC)CC1.
What is the InChIKey of 1-(4-methoxybutoxymethyl)-4-pentoxycyclohexa-1,3-diene?
The InChIKey is ZACHTSPJMFWZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-3-4-5-14-20-17-10-8-16(9-11-17)15-19-13-7-6-12-18-2/h8,10H,3-7,9,11-15H2,1-2H3.
What are the key properties of 1-(4-methoxybutoxymethyl)-4-pentoxycyclohexa-1,3-diene?
1-(4-methoxybutoxymethyl)-4-pentoxycyclohexa-1,3-diene has a molecular weight of 282.42 g/mol, XLogP of 4.24, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutoxymethyl)-4-pentoxycyclohexa-1,3-diene is sourced from PubChem (CID 90151961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).