1-ethoxycyclohexa-3,5-diene-1,2,4-triol

C8H12O4 — CID 69411223

IUPAC1-ethoxycyclohexa-3,5-diene-1,2,4-triol
SMILESCCOC1(O)C=CC(O)=CC1O
InChIInChI=1S/C8H12O4/c1-2-12-8(11)4-3-6(9)5-7(8)10/h3-5,7,9-11H,2H2,1H3
InChIKeyPJUAFVQUDROXBK-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.08
Rot. Bonds2

About 1-ethoxycyclohexa-3,5-diene-1,2,4-triol

1-ethoxycyclohexa-3,5-diene-1,2,4-triol (PubChem CID 69411223) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1-ethoxycyclohexa-3,5-diene-1,2,4-triol.

Molecular Properties

Compound Name1-ethoxycyclohexa-3,5-diene-1,2,4-triol
PubChem CID69411223
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name1-ethoxycyclohexa-3,5-diene-1,2,4-triol
SMILESCCOC1(O)C=CC(O)=CC1O
InChIInChI=1S/C8H12O4/c1-2-12-8(11)4-3-6(9)5-7(8)10/h3-5,7,9-11H,2H2,1H3
InChIKeyPJUAFVQUDROXBK-UHFFFAOYSA-N
XLogP0.08
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxycyclohexa-3,5-diene-1,2,4-triol?
The IUPAC name of 1-ethoxycyclohexa-3,5-diene-1,2,4-triol (CID 69411223) is 1-ethoxycyclohexa-3,5-diene-1,2,4-triol.
What is the SMILES notation for 1-ethoxycyclohexa-3,5-diene-1,2,4-triol?
The canonical SMILES for 1-ethoxycyclohexa-3,5-diene-1,2,4-triol is CCOC1(O)C=CC(O)=CC1O.
What is the InChIKey of 1-ethoxycyclohexa-3,5-diene-1,2,4-triol?
The InChIKey is PJUAFVQUDROXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-12-8(11)4-3-6(9)5-7(8)10/h3-5,7,9-11H,2H2,1H3.
What are the key properties of 1-ethoxycyclohexa-3,5-diene-1,2,4-triol?
1-ethoxycyclohexa-3,5-diene-1,2,4-triol has a molecular weight of 172.18 g/mol, XLogP of 0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycyclohexa-3,5-diene-1,2,4-triol is sourced from PubChem (CID 69411223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).