6,6-dihydroxycyclohexa-2,4-diene-1-carbaldehyde

C7H8O3 — CID 22003147

IUPAC6,6-dihydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC=CC1(O)O
InChIInChI=1S/C7H8O3/c8-5-6-3-1-2-4-7(6,9)10/h1-6,9-10H
InChIKeyASGMQLXGQYFIER-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.39
Rot. Bonds1

About 6,6-dihydroxycyclohexa-2,4-diene-1-carbaldehyde

6,6-dihydroxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 22003147) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 6,6-dihydroxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6,6-dihydroxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID22003147
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name6,6-dihydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC=CC1(O)O
InChIInChI=1S/C7H8O3/c8-5-6-3-1-2-4-7(6,9)10/h1-6,9-10H
InChIKeyASGMQLXGQYFIER-UHFFFAOYSA-N
XLogP-0.39
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 ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dihydroxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6,6-dihydroxycyclohexa-2,4-diene-1-carbaldehyde (CID 22003147) is 6,6-dihydroxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6,6-dihydroxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6,6-dihydroxycyclohexa-2,4-diene-1-carbaldehyde is O=CC1C=CC=CC1(O)O.
What is the InChIKey of 6,6-dihydroxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is ASGMQLXGQYFIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c8-5-6-3-1-2-4-7(6,9)10/h1-6,9-10H.
What are the key properties of 6,6-dihydroxycyclohexa-2,4-diene-1-carbaldehyde?
6,6-dihydroxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 140.14 g/mol, XLogP of -0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dihydroxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 22003147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).