methyl (Z)-5-(2,5-diethoxyphenyl)-5-hydroxy-3-oxopent-4-enoate

C16H20O6 — CID 42612201

IUPACmethyl (Z)-5-(2,5-diethoxyphenyl)-5-hydroxy-3-oxopent-4-enoate
SMILESCCOc1ccc(OCC)c(/C(O)=C/C(=O)CC(=O)OC)c1
InChIInChI=1S/C16H20O6/c1-4-21-12-6-7-15(22-5-2)13(10-12)14(18)8-11(17)9-16(19)20-3/h6-8,10,18H,4-5,9H2,1-3H3/b14-8-
InChIKeyGFWPCDAXPOOYSP-ZSOIEALJSA-N
MW308.33 g/mol
LogP2.52
Rot. Bonds8

About methyl (Z)-5-(2,5-diethoxyphenyl)-5-hydroxy-3-oxopent-4-enoate

methyl (Z)-5-(2,5-diethoxyphenyl)-5-hydroxy-3-oxopent-4-enoate (PubChem CID 42612201) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl (Z)-5-(2,5-diethoxyphenyl)-5-hydroxy-3-oxopent-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-(2,5-diethoxyphenyl)-5-hydroxy-3-oxopent-4-enoate
PubChem CID42612201
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namemethyl (Z)-5-(2,5-diethoxyphenyl)-5-hydroxy-3-oxopent-4-enoate
SMILESCCOc1ccc(OCC)c(/C(O)=C/C(=O)CC(=O)OC)c1
InChIInChI=1S/C16H20O6/c1-4-21-12-6-7-15(22-5-2)13(10-12)14(18)8-11(17)9-16(19)20-3/h6-8,10,18H,4-5,9H2,1-3H3/b14-8-
InChIKeyGFWPCDAXPOOYSP-ZSOIEALJSA-N
XLogP2.52
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-diethoxyphenyl)ethanone
CID 4075332
methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 28643126
methyl 5-ethoxy-2-(2-methylprop-2-enoxy)benzoate
CID 58566599
4-(5-bromo-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 75313138
2-(2,5-diethoxyphenyl)acetic acid
CID 4685204
methyl 2-ethenyl-5-ethoxybenzoate
CID 45094065
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647
(4-aminophenyl)-(2,5-diethoxyphenyl)methanone
CID 82267801
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate
CID 54192722
(2,5-diethoxyphenyl) prop-2-enoate
CID 174805229
N-(2,5-diethoxyphenyl)-2-methoxypropanamide
CID 47301395

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-(2,5-diethoxyphenyl)-5-hydroxy-3-oxopent-4-enoate?
The IUPAC name of methyl (Z)-5-(2,5-diethoxyphenyl)-5-hydroxy-3-oxopent-4-enoate (CID 42612201) is methyl (Z)-5-(2,5-diethoxyphenyl)-5-hydroxy-3-oxopent-4-enoate.
What is the SMILES notation for methyl (Z)-5-(2,5-diethoxyphenyl)-5-hydroxy-3-oxopent-4-enoate?
The canonical SMILES for methyl (Z)-5-(2,5-diethoxyphenyl)-5-hydroxy-3-oxopent-4-enoate is CCOc1ccc(OCC)c(/C(O)=C/C(=O)CC(=O)OC)c1.
What is the InChIKey of methyl (Z)-5-(2,5-diethoxyphenyl)-5-hydroxy-3-oxopent-4-enoate?
The InChIKey is GFWPCDAXPOOYSP-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H20O6/c1-4-21-12-6-7-15(22-5-2)13(10-12)14(18)8-11(17)9-16(19)20-3/h6-8,10,18H,4-5,9H2,1-3H3/b14-8-.
What are the key properties of methyl (Z)-5-(2,5-diethoxyphenyl)-5-hydroxy-3-oxopent-4-enoate?
methyl (Z)-5-(2,5-diethoxyphenyl)-5-hydroxy-3-oxopent-4-enoate has a molecular weight of 308.33 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-(2,5-diethoxyphenyl)-5-hydroxy-3-oxopent-4-enoate is sourced from PubChem (CID 42612201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).