methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate

C13H16O3 — CID 101073469

IUPACmethyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate
SMILESCOC(=O)/C=C(/C)CC(O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-10(9-13(15)16-2)8-12(14)11-6-4-3-5-7-11/h3-7,9,12,14H,8H2,1-2H3/b10-9-
InChIKeyPFIJPWCIWGVZJF-KTKRTIGZSA-N
MW220.27 g/mol
LogP2.23
Rot. Bonds4

About methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate

methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate (PubChem CID 101073469) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate
PubChem CID101073469
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate
SMILESCOC(=O)/C=C(/C)CC(O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-10(9-13(15)16-2)8-12(14)11-6-4-3-5-7-11/h3-7,9,12,14H,8H2,1-2H3/b10-9-
InChIKeyPFIJPWCIWGVZJF-KTKRTIGZSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
methyl 5-hydroxy-3-oxo-5-phenylpentanoate
CID 11020460
(E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one
CID 135038197
methyl 3-methyl-4-phenylsulfanylbut-2-enoate
CID 71404233
methyl (2R,3R)-2-deuterio-3-hydroxy-3-phenylpropanoate
CID 25241509
4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one
CID 101201301
methyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate
CID 53306824
methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
CID 11009469
ethyl (Z)-3-ethoxy-5-hydroxy-5-phenylpent-2-enoate
CID 11572497
(2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid
CID 67821748
(Z)-5-methoxy-5-oxo-1-phenyl-3-trimethylphosphaniumylpent-3-en-1-olate
CID 101404932
methyl 3-[4-[2-[(2-hydroxy-2-phenylethyl)amino]propyl]phenyl]but-2-enoate
CID 54381309

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate?
The IUPAC name of methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate (CID 101073469) is methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate.
What is the SMILES notation for methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate?
The canonical SMILES for methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate is COC(=O)/C=C(/C)CC(O)c1ccccc1.
What is the InChIKey of methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate?
The InChIKey is PFIJPWCIWGVZJF-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H16O3/c1-10(9-13(15)16-2)8-12(14)11-6-4-3-5-7-11/h3-7,9,12,14H,8H2,1-2H3/b10-9-.
What are the key properties of methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate?
methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate is sourced from PubChem (CID 101073469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).