butyl 2-hydroxy-4-phenylpent-4-enoate

C15H20O3 — CID 15878269

IUPACbutyl 2-hydroxy-4-phenylpent-4-enoate
SMILESC=C(CC(O)C(=O)OCCCC)c1ccccc1
InChIInChI=1S/C15H20O3/c1-3-4-10-18-15(17)14(16)11-12(2)13-8-6-5-7-9-13/h5-9,14,16H,2-4,10-11H2,1H3
InChIKeyUIRRITJBPZNUBP-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.79
Rot. Bonds7

About butyl 2-hydroxy-4-phenylpent-4-enoate

butyl 2-hydroxy-4-phenylpent-4-enoate (PubChem CID 15878269) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is butyl 2-hydroxy-4-phenylpent-4-enoate.

Molecular Properties

Compound Namebutyl 2-hydroxy-4-phenylpent-4-enoate
PubChem CID15878269
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namebutyl 2-hydroxy-4-phenylpent-4-enoate
SMILESC=C(CC(O)C(=O)OCCCC)c1ccccc1
InChIInChI=1S/C15H20O3/c1-3-4-10-18-15(17)14(16)11-12(2)13-8-6-5-7-9-13/h5-9,14,16H,2-4,10-11H2,1H3
InChIKeyUIRRITJBPZNUBP-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.79
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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Related Compounds

ethyl (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 11020407
3-hydroxy-5-phenylhex-5-en-2-one
CID 129060443
(111C)butyl benzoate
CID 11994383
ethyl 2-fluoro-4-phenylpent-4-enoate
CID 166658649
triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate
CID 162400604
butyl 2-chloro-3-oxo-3-phenylpropanoate
CID 141499947
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
butyl 2-benzoyl-4-oxo-4-phenylbutanoate
CID 101230883
butyl (2S,3R)-2-benzamido-3-hydroxybutanoate
CID 101068173
benzoic acid;formic acid;octyl 2-hydroxybutanoate
CID 141252035
butyl 2-benzamidopropanoate
CID 14654753

Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxy-4-phenylpent-4-enoate?
The IUPAC name of butyl 2-hydroxy-4-phenylpent-4-enoate (CID 15878269) is butyl 2-hydroxy-4-phenylpent-4-enoate.
What is the SMILES notation for butyl 2-hydroxy-4-phenylpent-4-enoate?
The canonical SMILES for butyl 2-hydroxy-4-phenylpent-4-enoate is C=C(CC(O)C(=O)OCCCC)c1ccccc1.
What is the InChIKey of butyl 2-hydroxy-4-phenylpent-4-enoate?
The InChIKey is UIRRITJBPZNUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-4-10-18-15(17)14(16)11-12(2)13-8-6-5-7-9-13/h5-9,14,16H,2-4,10-11H2,1H3.
What are the key properties of butyl 2-hydroxy-4-phenylpent-4-enoate?
butyl 2-hydroxy-4-phenylpent-4-enoate has a molecular weight of 248.32 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxy-4-phenylpent-4-enoate is sourced from PubChem (CID 15878269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).