[(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate

C15H20O3 — CID 101384599

IUPAC[(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O/C=C\CC(O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-15(2,3)14(17)18-11-7-10-13(16)12-8-5-4-6-9-12/h4-9,11,13,16H,10H2,1-3H3/b11-7-
InChIKeyURLJZLJSBLGTAT-XFFZJAGNSA-N
MW248.32 g/mol
LogP3.21
Rot. Bonds4

About [(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate

[(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate (PubChem CID 101384599) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is [(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate
PubChem CID101384599
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name[(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O/C=C\CC(O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-15(2,3)14(17)18-11-7-10-13(16)12-8-5-4-6-9-12/h4-9,11,13,16H,10H2,1-3H3/b11-7-
InChIKeyURLJZLJSBLGTAT-XFFZJAGNSA-N
XLogP3.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-ethoxy-1-phenylbut-3-en-1-ol
CID 44889759
4-ethoxy-1-phenylbut-3-en-1-ol
CID 4552736
(Z,1S,6R)-1-phenylhept-3-ene-1,6-diol
CID 135057186
(E,1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-3-en-1-ol
CID 66573505
1-[4-[(E)-4-hydroxy-4-phenylbut-1-enyl]phenyl]ethanone
CID 11323090
[(Z)-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-hydroxybut-1-enyl] acetate
CID 46850140
S-tert-butyl (E,5R)-5-hydroxy-2-methyl-5-phenylpent-2-enethioate
CID 101435461
(E)-4-chloro-1-phenylbut-3-en-1-ol
CID 11240835
(E,1S)-4-fluoro-1-phenylbut-3-en-1-ol
CID 124567652
(3S)-3-hydroxy-3-phenylpropanal
CID 13061659
(E)-4-diethoxyphosphoryl-1-phenylbut-3-en-1-ol
CID 11087304
(4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid
CID 95562171

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate (CID 101384599) is [(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O/C=C\CC(O)c1ccccc1.
What is the InChIKey of [(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate?
The InChIKey is URLJZLJSBLGTAT-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H20O3/c1-15(2,3)14(17)18-11-7-10-13(16)12-8-5-4-6-9-12/h4-9,11,13,16H,10H2,1-3H3/b11-7-.
What are the key properties of [(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate?
[(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate has a molecular weight of 248.32 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101384599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).