6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde

C8H10O3 — CID 87757960

IUPAC6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(O)C=CC=CC1C=O
InChIInChI=1S/C8H10O3/c1-11-8(10)5-3-2-4-7(8)6-9/h2-7,10H,1H3
InChIKeyOBUUVTWNUSMCJA-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.26
Rot. Bonds2

About 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde

6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 87757960) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID87757960
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(O)C=CC=CC1C=O
InChIInChI=1S/C8H10O3/c1-11-8(10)5-3-2-4-7(8)6-9/h2-7,10H,1H3
InChIKeyOBUUVTWNUSMCJA-UHFFFAOYSA-N
XLogP0.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.26
H-Bond Donors ≤ 51
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-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde (CID 87757960) is 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde is COC1(O)C=CC=CC1C=O.
What is the InChIKey of 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is OBUUVTWNUSMCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-11-8(10)5-3-2-4-7(8)6-9/h2-7,10H,1H3.
What are the key properties of 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 154.16 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 87757960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).