4-hydroxycyclohexa-2,5-dien-1-olate

C6H7O2- — CID 20739151

IUPAC4-hydroxycyclohexa-2,5-dien-1-olate
SMILES[O-]C1C=CC(O)C=C1
InChIInChI=1S/C6H7O2/c7-5-1-2-6(8)4-3-5/h1-7H/q-1
InChIKeyOHUNQVVWBYODAZ-UHFFFAOYSA-N
MW111.12 g/mol
LogP-0.80
Rot. Bonds

About 4-hydroxycyclohexa-2,5-dien-1-olate

4-hydroxycyclohexa-2,5-dien-1-olate (PubChem CID 20739151) has the molecular formula C6H7O2- and a molecular weight of 111.12 g/mol. Its IUPAC name is 4-hydroxycyclohexa-2,5-dien-1-olate.

Molecular Properties

Compound Name4-hydroxycyclohexa-2,5-dien-1-olate
PubChem CID20739151
Molecular FormulaC6H7O2-
Molecular Weight111.12 g/mol
Exact Mass111.05
IUPAC Name4-hydroxycyclohexa-2,5-dien-1-olate
SMILES[O-]C1C=CC(O)C=C1
InChIInChI=1S/C6H7O2/c7-5-1-2-6(8)4-3-5/h1-7H/q-1
InChIKeyOHUNQVVWBYODAZ-UHFFFAOYSA-N
XLogP-0.80
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.12
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7,9a-dihydro-4aH-benzo[7]annulen-7-ol
CID 163766491
(4-hydroxycyclohexa-2,5-dien-1-ylidene)oxidanium
CID 101423418
cyclobut-3-ene-1,2-diol
CID 12513563
7H-benzo[7]annulen-7-ol
CID 130126400
(1R,6R)-6-butylcycloocta-2,4,7-trien-1-ol
CID 71416520
(1S,2R,3R,4R)-cyclohex-5-ene-1,2,3,4-tetrol
CID 10057625
4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde
CID 3573960
4-(2-hydroxyethylidene)cyclohexa-2,5-dien-1-ol
CID 101028986
4,4-bis(ethylamino)cyclohexa-2,5-dien-1-ol
CID 87501777
trans-(1R,2R)-cyclopropane-1,2-diol
CID 59075452
1,1-dibutyl-4H-stannin-4-ol
CID 71441295
(2S,4R,5E,7S,8Z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
CID 51693582

Frequently Asked Questions

What is the IUPAC name of 4-hydroxycyclohexa-2,5-dien-1-olate?
The IUPAC name of 4-hydroxycyclohexa-2,5-dien-1-olate (CID 20739151) is 4-hydroxycyclohexa-2,5-dien-1-olate.
What is the SMILES notation for 4-hydroxycyclohexa-2,5-dien-1-olate?
The canonical SMILES for 4-hydroxycyclohexa-2,5-dien-1-olate is [O-]C1C=CC(O)C=C1.
What is the InChIKey of 4-hydroxycyclohexa-2,5-dien-1-olate?
The InChIKey is OHUNQVVWBYODAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7O2/c7-5-1-2-6(8)4-3-5/h1-7H/q-1.
What are the key properties of 4-hydroxycyclohexa-2,5-dien-1-olate?
4-hydroxycyclohexa-2,5-dien-1-olate has a molecular weight of 111.12 g/mol, XLogP of -0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxycyclohexa-2,5-dien-1-olate is sourced from PubChem (CID 20739151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).