1,3,5-trihydroxycyclohexa-3,5-diene-1,2-dicarbaldehyde

C8H8O5 — CID 88638675

IUPAC1,3,5-trihydroxycyclohexa-3,5-diene-1,2-dicarbaldehyde
SMILESO=CC1C(O)=CC(O)=CC1(O)C=O
InChIInChI=1S/C8H8O5/c9-3-6-7(12)1-5(11)2-8(6,13)4-10/h1-4,6,11-13H
InChIKeyKGZACMXNGHFTCN-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.37
Rot. Bonds2

About 1,3,5-trihydroxycyclohexa-3,5-diene-1,2-dicarbaldehyde

1,3,5-trihydroxycyclohexa-3,5-diene-1,2-dicarbaldehyde (PubChem CID 88638675) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 1,3,5-trihydroxycyclohexa-3,5-diene-1,2-dicarbaldehyde.

Molecular Properties

Compound Name1,3,5-trihydroxycyclohexa-3,5-diene-1,2-dicarbaldehyde
PubChem CID88638675
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name1,3,5-trihydroxycyclohexa-3,5-diene-1,2-dicarbaldehyde
SMILESO=CC1C(O)=CC(O)=CC1(O)C=O
InChIInChI=1S/C8H8O5/c9-3-6-7(12)1-5(11)2-8(6,13)4-10/h1-4,6,11-13H
InChIKeyKGZACMXNGHFTCN-UHFFFAOYSA-N
XLogP-0.37
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
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 1,3,5-trihydroxycyclohexa-3,5-diene-1,2-dicarbaldehyde?
The IUPAC name of 1,3,5-trihydroxycyclohexa-3,5-diene-1,2-dicarbaldehyde (CID 88638675) is 1,3,5-trihydroxycyclohexa-3,5-diene-1,2-dicarbaldehyde.
What is the SMILES notation for 1,3,5-trihydroxycyclohexa-3,5-diene-1,2-dicarbaldehyde?
The canonical SMILES for 1,3,5-trihydroxycyclohexa-3,5-diene-1,2-dicarbaldehyde is O=CC1C(O)=CC(O)=CC1(O)C=O.
What is the InChIKey of 1,3,5-trihydroxycyclohexa-3,5-diene-1,2-dicarbaldehyde?
The InChIKey is KGZACMXNGHFTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c9-3-6-7(12)1-5(11)2-8(6,13)4-10/h1-4,6,11-13H.
What are the key properties of 1,3,5-trihydroxycyclohexa-3,5-diene-1,2-dicarbaldehyde?
1,3,5-trihydroxycyclohexa-3,5-diene-1,2-dicarbaldehyde has a molecular weight of 184.15 g/mol, XLogP of -0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trihydroxycyclohexa-3,5-diene-1,2-dicarbaldehyde is sourced from PubChem (CID 88638675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).