methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate

C13H14O3 — CID 71340290

IUPACmethyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate
SMILESC=C(C(=O)OC)C(O)C=Cc1ccccc1
InChIInChI=1S/C13H14O3/c1-10(13(15)16-2)12(14)9-8-11-6-4-3-5-7-11/h3-9,12,14H,1H2,2H3
InChIKeyZPRGUSJYYIEKBY-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.79
Rot. Bonds4

About methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate

methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate (PubChem CID 71340290) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate
PubChem CID71340290
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namemethyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate
SMILESC=C(C(=O)OC)C(O)C=Cc1ccccc1
InChIInChI=1S/C13H14O3/c1-10(13(15)16-2)12(14)9-8-11-6-4-3-5-7-11/h3-9,12,14H,1H2,2H3
InChIKeyZPRGUSJYYIEKBY-UHFFFAOYSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.79
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

3-hydroxy-2-methylidene-5-phenyl-1-tributylsilylpent-4-en-1-one
CID 139609799
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate
CID 101254320
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate
CID 87484967
(E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one
CID 101059452
methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate
CID 101199751
(2-hydroxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 54174138
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
2-hydroxy-4-phenyl-N,N-di(propan-2-yl)but-3-enamide
CID 71399566
benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
CID 159846921
methyl (E)-2-methylidene-6-phenylhex-5-enoate
CID 58412278

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate?
The IUPAC name of methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate (CID 71340290) is methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate.
What is the SMILES notation for methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate?
The canonical SMILES for methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate is C=C(C(=O)OC)C(O)C=Cc1ccccc1.
What is the InChIKey of methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate?
The InChIKey is ZPRGUSJYYIEKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-10(13(15)16-2)12(14)9-8-11-6-4-3-5-7-11/h3-9,12,14H,1H2,2H3.
What are the key properties of methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate?
methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate has a molecular weight of 218.25 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate is sourced from PubChem (CID 71340290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).