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

C7H8O3 — CID 141275836

IUPAC1,4-dihydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(O)C=CC(O)=CC1
InChIInChI=1S/C7H8O3/c8-5-7(10)3-1-6(9)2-4-7/h1-3,5,9-10H,4H2
InChIKeyLRDSAYMGIIOCKF-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.32
Rot. Bonds1

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

1,4-dihydroxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 141275836) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 1,4-dihydroxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1,4-dihydroxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID141275836
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name1,4-dihydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(O)C=CC(O)=CC1
InChIInChI=1S/C7H8O3/c8-5-7(10)3-1-6(9)2-4-7/h1-3,5,9-10H,4H2
InChIKeyLRDSAYMGIIOCKF-UHFFFAOYSA-N
XLogP0.32
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 ≤ 50.32
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 1,4-dihydroxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1,4-dihydroxycyclohexa-2,4-diene-1-carbaldehyde (CID 141275836) is 1,4-dihydroxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1,4-dihydroxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1,4-dihydroxycyclohexa-2,4-diene-1-carbaldehyde is O=CC1(O)C=CC(O)=CC1.
What is the InChIKey of 1,4-dihydroxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is LRDSAYMGIIOCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c8-5-7(10)3-1-6(9)2-4-7/h1-3,5,9-10H,4H2.
What are the key properties of 1,4-dihydroxycyclohexa-2,4-diene-1-carbaldehyde?
1,4-dihydroxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 140.14 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 141275836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).