4-(2-hydroxyethoxy)cyclohexa-2,4-diene-1-carbaldehyde

C9H12O3 — CID 169151913

IUPAC4-(2-hydroxyethoxy)cyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC(OCCO)=CC1
InChIInChI=1S/C9H12O3/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1,3-4,7-8,10H,2,5-6H2
InChIKeyVWSWRMQOUNEOBC-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.65
Rot. Bonds4

About 4-(2-hydroxyethoxy)cyclohexa-2,4-diene-1-carbaldehyde

4-(2-hydroxyethoxy)cyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 169151913) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)cyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(2-hydroxyethoxy)cyclohexa-2,4-diene-1-carbaldehyde
PubChem CID169151913
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4-(2-hydroxyethoxy)cyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC(OCCO)=CC1
InChIInChI=1S/C9H12O3/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1,3-4,7-8,10H,2,5-6H2
InChIKeyVWSWRMQOUNEOBC-UHFFFAOYSA-N
XLogP0.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxy)cyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 4-(2-hydroxyethoxy)cyclohexa-2,4-diene-1-carbaldehyde (CID 169151913) is 4-(2-hydroxyethoxy)cyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4-(2-hydroxyethoxy)cyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4-(2-hydroxyethoxy)cyclohexa-2,4-diene-1-carbaldehyde is O=CC1C=CC(OCCO)=CC1.
What is the InChIKey of 4-(2-hydroxyethoxy)cyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is VWSWRMQOUNEOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1,3-4,7-8,10H,2,5-6H2.
What are the key properties of 4-(2-hydroxyethoxy)cyclohexa-2,4-diene-1-carbaldehyde?
4-(2-hydroxyethoxy)cyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 168.19 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxy)cyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 169151913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).