3-(4-ethylphenyl)propyl 2-hydroxybutanoate

C15H22O3 — CID 71460893

IUPAC3-(4-ethylphenyl)propyl 2-hydroxybutanoate
SMILESCCc1ccc(CCCOC(=O)C(O)CC)cc1
InChIInChI=1S/C15H22O3/c1-3-12-7-9-13(10-8-12)6-5-11-18-15(17)14(16)4-2/h7-10,14,16H,3-6,11H2,1-2H3
InChIKeyULLUHZBTBFKYMH-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.50
Rot. Bonds7

About 3-(4-ethylphenyl)propyl 2-hydroxybutanoate

3-(4-ethylphenyl)propyl 2-hydroxybutanoate (PubChem CID 71460893) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-(4-ethylphenyl)propyl 2-hydroxybutanoate.

Molecular Properties

Compound Name3-(4-ethylphenyl)propyl 2-hydroxybutanoate
PubChem CID71460893
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-(4-ethylphenyl)propyl 2-hydroxybutanoate
SMILESCCc1ccc(CCCOC(=O)C(O)CC)cc1
InChIInChI=1S/C15H22O3/c1-3-12-7-9-13(10-8-12)6-5-11-18-15(17)14(16)4-2/h7-10,14,16H,3-6,11H2,1-2H3
InChIKeyULLUHZBTBFKYMH-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)propyl 2-hydroxybutanoate?
The IUPAC name of 3-(4-ethylphenyl)propyl 2-hydroxybutanoate (CID 71460893) is 3-(4-ethylphenyl)propyl 2-hydroxybutanoate.
What is the SMILES notation for 3-(4-ethylphenyl)propyl 2-hydroxybutanoate?
The canonical SMILES for 3-(4-ethylphenyl)propyl 2-hydroxybutanoate is CCc1ccc(CCCOC(=O)C(O)CC)cc1.
What is the InChIKey of 3-(4-ethylphenyl)propyl 2-hydroxybutanoate?
The InChIKey is ULLUHZBTBFKYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-12-7-9-13(10-8-12)6-5-11-18-15(17)14(16)4-2/h7-10,14,16H,3-6,11H2,1-2H3.
What are the key properties of 3-(4-ethylphenyl)propyl 2-hydroxybutanoate?
3-(4-ethylphenyl)propyl 2-hydroxybutanoate has a molecular weight of 250.34 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)propyl 2-hydroxybutanoate is sourced from PubChem (CID 71460893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).