4,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde

C7H8O3 — CID 129276239

IUPAC4,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC(O)=C(O)C1
InChIInChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-2,4-5,9-10H,3H2
InChIKeyCEGBCYIOXBFTBY-UHFFFAOYSA-N
MW140.14 g/mol
LogP1.09
Rot. Bonds1

About 4,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde

4,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 129276239) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 4,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID129276239
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name4,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC(O)=C(O)C1
InChIInChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-2,4-5,9-10H,3H2
InChIKeyCEGBCYIOXBFTBY-UHFFFAOYSA-N
XLogP1.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 4,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde (CID 129276239) is 4,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde is O=CC1C=CC(O)=C(O)C1.
What is the InChIKey of 4,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is CEGBCYIOXBFTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c8-4-5-1-2-6(9)7(10)3-5/h1-2,4-5,9-10H,3H2.
What are the key properties of 4,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde?
4,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 140.14 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 129276239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).