diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate

C16H18O5 — CID 54729638

IUPACdiethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
SMILESCCOC(=O)C(O)=CC=C(C(=O)OCC)c1ccccc1
InChIInChI=1S/C16H18O5/c1-3-20-15(18)13(12-8-6-5-7-9-12)10-11-14(17)16(19)21-4-2/h5-11,17H,3-4H2,1-2H3
InChIKeySFAVAJPVGQYAKV-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.64
Rot. Bonds6

About diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate

diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate (PubChem CID 54729638) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate.

Molecular Properties

Compound Namediethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
PubChem CID54729638
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Namediethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate
SMILESCCOC(=O)C(O)=CC=C(C(=O)OCC)c1ccccc1
InChIInChI=1S/C16H18O5/c1-3-20-15(18)13(12-8-6-5-7-9-12)10-11-14(17)16(19)21-4-2/h5-11,17H,3-4H2,1-2H3
InChIKeySFAVAJPVGQYAKV-UHFFFAOYSA-N
XLogP2.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl 2-phenylpent-2-enoate
CID 148550128
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate
CID 88607716
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (E)-2-phenyl-3-pyridin-4-ylprop-2-enoate
CID 71746947
diethyl (E)-4,4-difluoro-2-phenylpent-2-enedioate
CID 162408755
triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
CID 102274076
ethyl (Z)-3-(furan-2-yl)-2-phenylprop-2-enoate
CID 170872169

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate?
The IUPAC name of diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate (CID 54729638) is diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate.
What is the SMILES notation for diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate?
The canonical SMILES for diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate is CCOC(=O)C(O)=CC=C(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate?
The InChIKey is SFAVAJPVGQYAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-3-20-15(18)13(12-8-6-5-7-9-12)10-11-14(17)16(19)21-4-2/h5-11,17H,3-4H2,1-2H3.
What are the key properties of diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate?
diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate has a molecular weight of 290.32 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxy-5-phenylhexa-2,4-dienedioate is sourced from PubChem (CID 54729638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).