4-(2-hydroxyethyl)-3,5-dimethyl-2-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde

C15H18O3 — CID 163184527

IUPAC4-(2-hydroxyethyl)-3,5-dimethyl-2-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde
SMILESC/C(C=O)=C\c1c(C=O)cc(C)c(CCO)c1C
InChIInChI=1S/C15H18O3/c1-10(8-17)6-15-12(3)14(4-5-16)11(2)7-13(15)9-18/h6-9,16H,4-5H2,1-3H3/b10-6+
InChIKeyQQQDFWJDGZDCQP-UXBLZVDNSA-N
MW246.31 g/mol
LogP2.25
Rot. Bonds5

About 4-(2-hydroxyethyl)-3,5-dimethyl-2-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde

4-(2-hydroxyethyl)-3,5-dimethyl-2-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde (PubChem CID 163184527) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-3,5-dimethyl-2-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-3,5-dimethyl-2-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde
PubChem CID163184527
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name4-(2-hydroxyethyl)-3,5-dimethyl-2-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde
SMILESC/C(C=O)=C\c1c(C=O)cc(C)c(CCO)c1C
InChIInChI=1S/C15H18O3/c1-10(8-17)6-15-12(3)14(4-5-16)11(2)7-13(15)9-18/h6-9,16H,4-5H2,1-3H3/b10-6+
InChIKeyQQQDFWJDGZDCQP-UXBLZVDNSA-N
XLogP2.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(2-hydroxyethyl)-3,5-dimethyl-2-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-3,5-dimethyl-2-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde?
The IUPAC name of 4-(2-hydroxyethyl)-3,5-dimethyl-2-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde (CID 163184527) is 4-(2-hydroxyethyl)-3,5-dimethyl-2-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde.
What is the SMILES notation for 4-(2-hydroxyethyl)-3,5-dimethyl-2-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde?
The canonical SMILES for 4-(2-hydroxyethyl)-3,5-dimethyl-2-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde is C/C(C=O)=C\c1c(C=O)cc(C)c(CCO)c1C.
What is the InChIKey of 4-(2-hydroxyethyl)-3,5-dimethyl-2-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde?
The InChIKey is QQQDFWJDGZDCQP-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H18O3/c1-10(8-17)6-15-12(3)14(4-5-16)11(2)7-13(15)9-18/h6-9,16H,4-5H2,1-3H3/b10-6+.
What are the key properties of 4-(2-hydroxyethyl)-3,5-dimethyl-2-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde?
4-(2-hydroxyethyl)-3,5-dimethyl-2-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde has a molecular weight of 246.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-3,5-dimethyl-2-[(E)-2-methyl-3-oxoprop-1-enyl]benzaldehyde is sourced from PubChem (CID 163184527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).