3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]propanal

C14H20O3 — CID 91165982

IUPAC3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]propanal
SMILESCCc1cc(CCC=O)cc(C)c1OCCO
InChIInChI=1S/C14H20O3/c1-3-13-10-12(5-4-6-15)9-11(2)14(13)17-8-7-16/h6,9-10,16H,3-5,7-8H2,1-2H3
InChIKeyFWSRLKQUUNBCKD-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.06
Rot. Bonds7

About 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]propanal

3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]propanal (PubChem CID 91165982) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]propanal.

Molecular Properties

Compound Name3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]propanal
PubChem CID91165982
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]propanal
SMILESCCc1cc(CCC=O)cc(C)c1OCCO
InChIInChI=1S/C14H20O3/c1-3-13-10-12(5-4-6-15)9-11(2)14(13)17-8-7-16/h6,9-10,16H,3-5,7-8H2,1-2H3
InChIKeyFWSRLKQUUNBCKD-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.06
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 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]propanal?
The IUPAC name of 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]propanal (CID 91165982) is 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]propanal.
What is the SMILES notation for 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]propanal?
The canonical SMILES for 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]propanal is CCc1cc(CCC=O)cc(C)c1OCCO.
What is the InChIKey of 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]propanal?
The InChIKey is FWSRLKQUUNBCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-13-10-12(5-4-6-15)9-11(2)14(13)17-8-7-16/h6,9-10,16H,3-5,7-8H2,1-2H3.
What are the key properties of 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]propanal?
3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]propanal has a molecular weight of 236.31 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-4-(2-hydroxyethoxy)-5-methylphenyl]propanal is sourced from PubChem (CID 91165982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).