diethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate

C20H26O5 — CID 101357446

IUPACdiethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate
SMILESCCOC(=O)/C(C)=C(/C/C=C/CC(O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C20H26O5/c1-4-24-19(22)15(3)17(20(23)25-5-2)13-9-10-14-18(21)16-11-7-6-8-12-16/h6-12,18,21H,4-5,13-14H2,1-3H3/b10-9+,17-15-
InChIKeyAUFJNYJEPNFZNC-PRIOCPDISA-N
MW346.42 g/mol
LogP3.50
Rot. Bonds9

About diethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate

diethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate (PubChem CID 101357446) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is diethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate
PubChem CID101357446
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Namediethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate
SMILESCCOC(=O)/C(C)=C(/C/C=C/CC(O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C20H26O5/c1-4-24-19(22)15(3)17(20(23)25-5-2)13-9-10-14-18(21)16-11-7-6-8-12-16/h6-12,18,21H,4-5,13-14H2,1-3H3/b10-9+,17-15-
InChIKeyAUFJNYJEPNFZNC-PRIOCPDISA-N
XLogP3.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-ethoxy-1-phenylbut-3-en-1-ol
CID 44889759
4-ethoxy-1-phenylbut-3-en-1-ol
CID 4552736
ethyl (E,5S)-5-hydroxy-2-methyl-5-naphthalen-2-ylpent-2-enoate
CID 12024300
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
(Z,1S,6R)-1-phenylhept-3-ene-1,6-diol
CID 135057186
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2,5-dioxo-3-phenylhexanoate
CID 154710518
(E)-4-diethoxyphosphoryl-1-phenylbut-3-en-1-ol
CID 11087304
ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 162812870
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
(Z)-4,5,5-triethoxy-1-phenylpent-3-en-1-ol
CID 102298450

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate?
The IUPAC name of diethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate (CID 101357446) is diethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate is CCOC(=O)/C(C)=C(/C/C=C/CC(O)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate?
The InChIKey is AUFJNYJEPNFZNC-PRIOCPDISA-N. The full InChI is InChI=1S/C20H26O5/c1-4-24-19(22)15(3)17(20(23)25-5-2)13-9-10-14-18(21)16-11-7-6-8-12-16/h6-12,18,21H,4-5,13-14H2,1-3H3/b10-9+,17-15-.
What are the key properties of diethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate?
diethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate has a molecular weight of 346.42 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[(E)-5-hydroxy-5-phenylpent-2-enyl]-3-methylbut-2-enedioate is sourced from PubChem (CID 101357446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).