5-phenylpentyl 2-hydroxybutanoate

C15H22O3 — CID 71450083

IUPAC5-phenylpentyl 2-hydroxybutanoate
SMILESCCC(O)C(=O)OCCCCCc1ccccc1
InChIInChI=1S/C15H22O3/c1-2-14(16)15(17)18-12-8-4-7-11-13-9-5-3-6-10-13/h3,5-6,9-10,14,16H,2,4,7-8,11-12H2,1H3
InChIKeyNXJJGEPCDHFPSF-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.71
Rot. Bonds8

About 5-phenylpentyl 2-hydroxybutanoate

5-phenylpentyl 2-hydroxybutanoate (PubChem CID 71450083) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5-phenylpentyl 2-hydroxybutanoate.

Molecular Properties

Compound Name5-phenylpentyl 2-hydroxybutanoate
PubChem CID71450083
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name5-phenylpentyl 2-hydroxybutanoate
SMILESCCC(O)C(=O)OCCCCCc1ccccc1
InChIInChI=1S/C15H22O3/c1-2-14(16)15(17)18-12-8-4-7-11-13-9-5-3-6-10-13/h3,5-6,9-10,14,16H,2,4,7-8,11-12H2,1H3
InChIKeyNXJJGEPCDHFPSF-UHFFFAOYSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.71
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 5-phenylpentyl 2-hydroxybutanoate?
The IUPAC name of 5-phenylpentyl 2-hydroxybutanoate (CID 71450083) is 5-phenylpentyl 2-hydroxybutanoate.
What is the SMILES notation for 5-phenylpentyl 2-hydroxybutanoate?
The canonical SMILES for 5-phenylpentyl 2-hydroxybutanoate is CCC(O)C(=O)OCCCCCc1ccccc1.
What is the InChIKey of 5-phenylpentyl 2-hydroxybutanoate?
The InChIKey is NXJJGEPCDHFPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-2-14(16)15(17)18-12-8-4-7-11-13-9-5-3-6-10-13/h3,5-6,9-10,14,16H,2,4,7-8,11-12H2,1H3.
What are the key properties of 5-phenylpentyl 2-hydroxybutanoate?
5-phenylpentyl 2-hydroxybutanoate has a molecular weight of 250.34 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylpentyl 2-hydroxybutanoate is sourced from PubChem (CID 71450083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).