(4-butylphenyl)methyl (2S)-2-hydroxybutanoate

C15H22O3 — CID 71453720

IUPAC(4-butylphenyl)methyl (2S)-2-hydroxybutanoate
SMILESCCCCc1ccc(COC(=O)[C@@H](O)CC)cc1
InChIInChI=1S/C15H22O3/c1-3-5-6-12-7-9-13(10-8-12)11-18-15(17)14(16)4-2/h7-10,14,16H,3-6,11H2,1-2H3/t14-/m0/s1
InChIKeyNLYREPAXDNNTBK-AWEZNQCLSA-N
MW250.34 g/mol
LogP2.84
Rot. Bonds7

About (4-butylphenyl)methyl (2S)-2-hydroxybutanoate

(4-butylphenyl)methyl (2S)-2-hydroxybutanoate (PubChem CID 71453720) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4-butylphenyl)methyl (2S)-2-hydroxybutanoate.

Molecular Properties

Compound Name(4-butylphenyl)methyl (2S)-2-hydroxybutanoate
PubChem CID71453720
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4-butylphenyl)methyl (2S)-2-hydroxybutanoate
SMILESCCCCc1ccc(COC(=O)[C@@H](O)CC)cc1
InChIInChI=1S/C15H22O3/c1-3-5-6-12-7-9-13(10-8-12)11-18-15(17)14(16)4-2/h7-10,14,16H,3-6,11H2,1-2H3/t14-/m0/s1
InChIKeyNLYREPAXDNNTBK-AWEZNQCLSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl)methyl (2S)-2-hydroxybutanoate?
The IUPAC name of (4-butylphenyl)methyl (2S)-2-hydroxybutanoate (CID 71453720) is (4-butylphenyl)methyl (2S)-2-hydroxybutanoate.
What is the SMILES notation for (4-butylphenyl)methyl (2S)-2-hydroxybutanoate?
The canonical SMILES for (4-butylphenyl)methyl (2S)-2-hydroxybutanoate is CCCCc1ccc(COC(=O)[C@@H](O)CC)cc1.
What is the InChIKey of (4-butylphenyl)methyl (2S)-2-hydroxybutanoate?
The InChIKey is NLYREPAXDNNTBK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-5-6-12-7-9-13(10-8-12)11-18-15(17)14(16)4-2/h7-10,14,16H,3-6,11H2,1-2H3/t14-/m0/s1.
What are the key properties of (4-butylphenyl)methyl (2S)-2-hydroxybutanoate?
(4-butylphenyl)methyl (2S)-2-hydroxybutanoate has a molecular weight of 250.34 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl)methyl (2S)-2-hydroxybutanoate is sourced from PubChem (CID 71453720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).