1,2,5,6-tetrahydroxycyclohexa-2,4-diene-1-carbaldehyde

C7H8O5 — CID 141160002

IUPAC1,2,5,6-tetrahydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(O)C(O)=CC=C(O)C1O
InChIInChI=1S/C7H8O5/c8-3-7(12)5(10)2-1-4(9)6(7)11/h1-3,6,9-12H
InChIKeyMULILIRNPAKHPD-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.83
Rot. Bonds1

About 1,2,5,6-tetrahydroxycyclohexa-2,4-diene-1-carbaldehyde

1,2,5,6-tetrahydroxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 141160002) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is 1,2,5,6-tetrahydroxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1,2,5,6-tetrahydroxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID141160002
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name1,2,5,6-tetrahydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(O)C(O)=CC=C(O)C1O
InChIInChI=1S/C7H8O5/c8-3-7(12)5(10)2-1-4(9)6(7)11/h1-3,6,9-12H
InChIKeyMULILIRNPAKHPD-UHFFFAOYSA-N
XLogP-0.83
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,5,6-tetrahydroxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1,2,5,6-tetrahydroxycyclohexa-2,4-diene-1-carbaldehyde (CID 141160002) is 1,2,5,6-tetrahydroxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1,2,5,6-tetrahydroxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1,2,5,6-tetrahydroxycyclohexa-2,4-diene-1-carbaldehyde is O=CC1(O)C(O)=CC=C(O)C1O.
What is the InChIKey of 1,2,5,6-tetrahydroxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is MULILIRNPAKHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c8-3-7(12)5(10)2-1-4(9)6(7)11/h1-3,6,9-12H.
What are the key properties of 1,2,5,6-tetrahydroxycyclohexa-2,4-diene-1-carbaldehyde?
1,2,5,6-tetrahydroxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 172.14 g/mol, XLogP of -0.83, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,6-tetrahydroxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 141160002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).