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

C9H12O3 — CID 141037883

IUPAC1-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCCOC1(C=O)C=CC=CC1O
InChIInChI=1S/C9H12O3/c1-2-12-9(7-10)6-4-3-5-8(9)11/h3-8,11H,2H2,1H3
InChIKeyVPZRXKFHVAQUQX-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.45
Rot. Bonds3

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

1-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 141037883) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID141037883
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCCOC1(C=O)C=CC=CC1O
InChIInChI=1S/C9H12O3/c1-2-12-9(7-10)6-4-3-5-8(9)11/h3-8,11H,2H2,1H3
InChIKeyVPZRXKFHVAQUQX-UHFFFAOYSA-N
XLogP0.45
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 ≤ 50.45
H-Bond Donors ≤ 51
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-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde (CID 141037883) is 1-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde is CCOC1(C=O)C=CC=CC1O.
What is the InChIKey of 1-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is VPZRXKFHVAQUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-12-9(7-10)6-4-3-5-8(9)11/h3-8,11H,2H2,1H3.
What are the key properties of 1-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
1-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 168.19 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 141037883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).