(4-pentylphenyl)methyl 2-hydroxybutanoate

C16H24O3 — CID 71457226

IUPAC(4-pentylphenyl)methyl 2-hydroxybutanoate
SMILESCCCCCc1ccc(COC(=O)C(O)CC)cc1
InChIInChI=1S/C16H24O3/c1-3-5-6-7-13-8-10-14(11-9-13)12-19-16(18)15(17)4-2/h8-11,15,17H,3-7,12H2,1-2H3
InChIKeyZSWBRQVHJIHCCO-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.23
Rot. Bonds8

About (4-pentylphenyl)methyl 2-hydroxybutanoate

(4-pentylphenyl)methyl 2-hydroxybutanoate (PubChem CID 71457226) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is (4-pentylphenyl)methyl 2-hydroxybutanoate.

Molecular Properties

Compound Name(4-pentylphenyl)methyl 2-hydroxybutanoate
PubChem CID71457226
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name(4-pentylphenyl)methyl 2-hydroxybutanoate
SMILESCCCCCc1ccc(COC(=O)C(O)CC)cc1
InChIInChI=1S/C16H24O3/c1-3-5-6-7-13-8-10-14(11-9-13)12-19-16(18)15(17)4-2/h8-11,15,17H,3-7,12H2,1-2H3
InChIKeyZSWBRQVHJIHCCO-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.23
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 (4-pentylphenyl)methyl 2-hydroxybutanoate?
The IUPAC name of (4-pentylphenyl)methyl 2-hydroxybutanoate (CID 71457226) is (4-pentylphenyl)methyl 2-hydroxybutanoate.
What is the SMILES notation for (4-pentylphenyl)methyl 2-hydroxybutanoate?
The canonical SMILES for (4-pentylphenyl)methyl 2-hydroxybutanoate is CCCCCc1ccc(COC(=O)C(O)CC)cc1.
What is the InChIKey of (4-pentylphenyl)methyl 2-hydroxybutanoate?
The InChIKey is ZSWBRQVHJIHCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-3-5-6-7-13-8-10-14(11-9-13)12-19-16(18)15(17)4-2/h8-11,15,17H,3-7,12H2,1-2H3.
What are the key properties of (4-pentylphenyl)methyl 2-hydroxybutanoate?
(4-pentylphenyl)methyl 2-hydroxybutanoate has a molecular weight of 264.37 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl)methyl 2-hydroxybutanoate is sourced from PubChem (CID 71457226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).