1-hydroxycyclohexa-2,4-diene-1-carbaldehyde

C7H8O2 — CID 22625631

IUPAC1-hydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(O)C=CC=CC1
InChIInChI=1S/C7H8O2/c8-6-7(9)4-2-1-3-5-7/h1-4,6,9H,5H2
InChIKeyIUXMIGZMKYUEBZ-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.43
Rot. Bonds1

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

1-hydroxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 22625631) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 1-hydroxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1-hydroxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID22625631
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name1-hydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(O)C=CC=CC1
InChIInChI=1S/C7H8O2/c8-6-7(9)4-2-1-3-5-7/h1-4,6,9H,5H2
InChIKeyIUXMIGZMKYUEBZ-UHFFFAOYSA-N
XLogP0.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1-hydroxycyclohexa-2,4-diene-1-carbaldehyde (CID 22625631) is 1-hydroxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1-hydroxycyclohexa-2,4-diene-1-carbaldehyde is O=CC1(O)C=CC=CC1.
What is the InChIKey of 1-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is IUXMIGZMKYUEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c8-6-7(9)4-2-1-3-5-7/h1-4,6,9H,5H2.
What are the key properties of 1-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
1-hydroxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 124.14 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 22625631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).