diethyl (2Z,4Z)-2-hydroxy-5-phenylhexa-2,4-dienedioate

C16H18O5 — CID 54733809

IUPACdiethyl (2Z,4Z)-2-hydroxy-5-phenylhexa-2,4-dienedioate
SMILESCCOC(=O)/C(O)=C/C=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/b13-10-,14-11-
InChIKeySFAVAJPVGQYAKV-WGYBXSNTSA-N
MW290.32 g/mol
LogP2.64
Rot. Bonds6

About diethyl (2Z,4Z)-2-hydroxy-5-phenylhexa-2,4-dienedioate

diethyl (2Z,4Z)-2-hydroxy-5-phenylhexa-2,4-dienedioate (PubChem CID 54733809) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is diethyl (2Z,4Z)-2-hydroxy-5-phenylhexa-2,4-dienedioate.

Molecular Properties

Compound Namediethyl (2Z,4Z)-2-hydroxy-5-phenylhexa-2,4-dienedioate
PubChem CID54733809
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Namediethyl (2Z,4Z)-2-hydroxy-5-phenylhexa-2,4-dienedioate
SMILESCCOC(=O)/C(O)=C/C=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/b13-10-,14-11-
InChIKeySFAVAJPVGQYAKV-WGYBXSNTSA-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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Frequently Asked Questions

What is the IUPAC name of diethyl (2Z,4Z)-2-hydroxy-5-phenylhexa-2,4-dienedioate?
The IUPAC name of diethyl (2Z,4Z)-2-hydroxy-5-phenylhexa-2,4-dienedioate (CID 54733809) is diethyl (2Z,4Z)-2-hydroxy-5-phenylhexa-2,4-dienedioate.
What is the SMILES notation for diethyl (2Z,4Z)-2-hydroxy-5-phenylhexa-2,4-dienedioate?
The canonical SMILES for diethyl (2Z,4Z)-2-hydroxy-5-phenylhexa-2,4-dienedioate is CCOC(=O)/C(O)=C/C=C(\C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl (2Z,4Z)-2-hydroxy-5-phenylhexa-2,4-dienedioate?
The InChIKey is SFAVAJPVGQYAKV-WGYBXSNTSA-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/b13-10-,14-11-.
What are the key properties of diethyl (2Z,4Z)-2-hydroxy-5-phenylhexa-2,4-dienedioate?
diethyl (2Z,4Z)-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 (2Z,4Z)-2-hydroxy-5-phenylhexa-2,4-dienedioate is sourced from PubChem (CID 54733809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).