bis(ethyl (E)-3-hydroxy-6-phenylhex-4-enoate);ethyl (E)-3-oxo-6-phenylhex-4-enoate

C42H52O9 — CID 159208849

IUPACbis(ethyl (E)-3-hydroxy-6-phenylhex-4-enoate);ethyl (E)-3-oxo-6-phenylhex-4-enoate
SMILESCCOC(=O)CC(=O)/C=C/Cc1ccccc1.CCOC(=O)CC(O)/C=C/Cc1ccccc1.CCOC(=O)CC(O)/C=C/Cc1ccccc1
InChIInChI=1S/2C14H18O3.C14H16O3/c3*1-2-17-14(16)11-13(15)10-6-9-12-7-4-3-5-8-12/h2*3-8,10,13,15H,2,9,11H2,1H3;3-8,10H,2,9,11H2,1H3/b3*10-6+
InChIKeyKQFRAMOMUNAUBQ-SMEZBRHWSA-N
MW700.87 g/mol
LogP6.51
Rot. Bonds18

About bis(ethyl (E)-3-hydroxy-6-phenylhex-4-enoate);ethyl (E)-3-oxo-6-phenylhex-4-enoate

bis(ethyl (E)-3-hydroxy-6-phenylhex-4-enoate);ethyl (E)-3-oxo-6-phenylhex-4-enoate (PubChem CID 159208849) has the molecular formula C42H52O9 and a molecular weight of 700.87 g/mol. Its IUPAC name is bis(ethyl (E)-3-hydroxy-6-phenylhex-4-enoate);ethyl (E)-3-oxo-6-phenylhex-4-enoate.

Molecular Properties

Compound Namebis(ethyl (E)-3-hydroxy-6-phenylhex-4-enoate);ethyl (E)-3-oxo-6-phenylhex-4-enoate
PubChem CID159208849
Molecular FormulaC42H52O9
Molecular Weight700.87 g/mol
Exact Mass700.36
IUPAC Namebis(ethyl (E)-3-hydroxy-6-phenylhex-4-enoate);ethyl (E)-3-oxo-6-phenylhex-4-enoate
SMILESCCOC(=O)CC(=O)/C=C/Cc1ccccc1.CCOC(=O)CC(O)/C=C/Cc1ccccc1.CCOC(=O)CC(O)/C=C/Cc1ccccc1
InChIInChI=1S/2C14H18O3.C14H16O3/c3*1-2-17-14(16)11-13(15)10-6-9-12-7-4-3-5-8-12/h2*3-8,10,13,15H,2,9,11H2,1H3;3-8,10H,2,9,11H2,1H3/b3*10-6+
InChIKeyKQFRAMOMUNAUBQ-SMEZBRHWSA-N
XLogP6.51
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.87
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(ethyl (E)-3-hydroxy-6-phenylhex-4-enoate);ethyl (E)-3-oxo-6-phenylhex-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 58878336
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CID 102272083
ethyl (E)-9-phenylnon-7-enoate
CID 11230728
diethyl (Z)-3,6-dioxooct-4-enedioate
CID 141136396
diethyl 2-[(E)-4-phenylbut-2-enyl]propanedioate
CID 12793947
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CID 130210104
ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate
CID 14222370
(2E,5E)-1-phenylhepta-2,5-dien-4-one
CID 102247041
ethyl 3-hydroxy-6-phenylhex-4-ynoate
CID 11031736
ethyl (E)-10-oxo-12-phenyldodec-8-enoate
CID 11652605
ethyl (E)-3-[dimethyl(phenyl)silyl]-5-phenylpent-3-enoate
CID 135062042

Frequently Asked Questions

What is the IUPAC name of bis(ethyl (E)-3-hydroxy-6-phenylhex-4-enoate);ethyl (E)-3-oxo-6-phenylhex-4-enoate?
The IUPAC name of bis(ethyl (E)-3-hydroxy-6-phenylhex-4-enoate);ethyl (E)-3-oxo-6-phenylhex-4-enoate (CID 159208849) is bis(ethyl (E)-3-hydroxy-6-phenylhex-4-enoate);ethyl (E)-3-oxo-6-phenylhex-4-enoate.
What is the SMILES notation for bis(ethyl (E)-3-hydroxy-6-phenylhex-4-enoate);ethyl (E)-3-oxo-6-phenylhex-4-enoate?
The canonical SMILES for bis(ethyl (E)-3-hydroxy-6-phenylhex-4-enoate);ethyl (E)-3-oxo-6-phenylhex-4-enoate is CCOC(=O)CC(=O)/C=C/Cc1ccccc1.CCOC(=O)CC(O)/C=C/Cc1ccccc1.CCOC(=O)CC(O)/C=C/Cc1ccccc1.
What is the InChIKey of bis(ethyl (E)-3-hydroxy-6-phenylhex-4-enoate);ethyl (E)-3-oxo-6-phenylhex-4-enoate?
The InChIKey is KQFRAMOMUNAUBQ-SMEZBRHWSA-N. The full InChI is InChI=1S/2C14H18O3.C14H16O3/c3*1-2-17-14(16)11-13(15)10-6-9-12-7-4-3-5-8-12/h2*3-8,10,13,15H,2,9,11H2,1H3;3-8,10H,2,9,11H2,1H3/b3*10-6+.
What are the key properties of bis(ethyl (E)-3-hydroxy-6-phenylhex-4-enoate);ethyl (E)-3-oxo-6-phenylhex-4-enoate?
bis(ethyl (E)-3-hydroxy-6-phenylhex-4-enoate);ethyl (E)-3-oxo-6-phenylhex-4-enoate has a molecular weight of 700.87 g/mol, XLogP of 6.51, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl (E)-3-hydroxy-6-phenylhex-4-enoate);ethyl (E)-3-oxo-6-phenylhex-4-enoate is sourced from PubChem (CID 159208849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).