1,3,3,6,6-pentamethoxycyclohexa-1,4-diene

C11H18O5 — CID 10263238

IUPAC1,3,3,6,6-pentamethoxycyclohexa-1,4-diene
SMILESCOC1=CC(OC)(OC)C=CC1(OC)OC
InChIInChI=1S/C11H18O5/c1-12-9-8-10(13-2,14-3)6-7-11(9,15-4)16-5/h6-8H,1-5H3
InChIKeyUCXXVIYJSYAGOC-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.06
Rot. Bonds5

About 1,3,3,6,6-pentamethoxycyclohexa-1,4-diene

1,3,3,6,6-pentamethoxycyclohexa-1,4-diene (PubChem CID 10263238) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 1,3,3,6,6-pentamethoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name1,3,3,6,6-pentamethoxycyclohexa-1,4-diene
PubChem CID10263238
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name1,3,3,6,6-pentamethoxycyclohexa-1,4-diene
SMILESCOC1=CC(OC)(OC)C=CC1(OC)OC
InChIInChI=1S/C11H18O5/c1-12-9-8-10(13-2,14-3)6-7-11(9,15-4)16-5/h6-8H,1-5H3
InChIKeyUCXXVIYJSYAGOC-UHFFFAOYSA-N
XLogP1.06
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,3,6,6-pentamethoxycyclohexa-1,4-diene?
The IUPAC name of 1,3,3,6,6-pentamethoxycyclohexa-1,4-diene (CID 10263238) is 1,3,3,6,6-pentamethoxycyclohexa-1,4-diene.
What is the SMILES notation for 1,3,3,6,6-pentamethoxycyclohexa-1,4-diene?
The canonical SMILES for 1,3,3,6,6-pentamethoxycyclohexa-1,4-diene is COC1=CC(OC)(OC)C=CC1(OC)OC.
What is the InChIKey of 1,3,3,6,6-pentamethoxycyclohexa-1,4-diene?
The InChIKey is UCXXVIYJSYAGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-12-9-8-10(13-2,14-3)6-7-11(9,15-4)16-5/h6-8H,1-5H3.
What are the key properties of 1,3,3,6,6-pentamethoxycyclohexa-1,4-diene?
1,3,3,6,6-pentamethoxycyclohexa-1,4-diene has a molecular weight of 230.26 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,6,6-pentamethoxycyclohexa-1,4-diene is sourced from PubChem (CID 10263238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).