6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde

C9H12O3 — CID 152758275

IUPAC6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCCOC1(O)C=CC=CC1C=O
InChIInChI=1S/C9H12O3/c1-2-12-9(11)6-4-3-5-8(9)7-10/h3-8,11H,2H2,1H3
InChIKeyIBHGQHUBWRYREA-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.65
Rot. Bonds3

About 6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde

6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 152758275) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID152758275
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCCOC1(O)C=CC=CC1C=O
InChIInChI=1S/C9H12O3/c1-2-12-9(11)6-4-3-5-8(9)7-10/h3-8,11H,2H2,1H3
InChIKeyIBHGQHUBWRYREA-UHFFFAOYSA-N
XLogP0.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.65
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-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde (CID 152758275) is 6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde is CCOC1(O)C=CC=CC1C=O.
What is the InChIKey of 6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is IBHGQHUBWRYREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-12-9(11)6-4-3-5-8(9)7-10/h3-8,11H,2H2,1H3.
What are the key properties of 6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 168.19 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 152758275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).