1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate

C14H14O7 — CID 69125146

IUPAC1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OCC(=O)Oc1cccc(O)c1
InChIInChI=1S/C14H14O7/c1-2-19-12(16)6-7-13(17)20-9-14(18)21-11-5-3-4-10(15)8-11/h3-8,15H,2,9H2,1H3/b7-6-
InChIKeyHLCIJNXNTSJKHC-SREVYHEPSA-N
MW294.26 g/mol
LogP0.96
Rot. Bonds6

About 1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate

1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate (PubChem CID 69125146) has the molecular formula C14H14O7 and a molecular weight of 294.26 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate
PubChem CID69125146
Molecular FormulaC14H14O7
Molecular Weight294.26 g/mol
Exact Mass294.07
IUPAC Name1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OCC(=O)Oc1cccc(O)c1
InChIInChI=1S/C14H14O7/c1-2-19-12(16)6-7-13(17)20-9-14(18)21-11-5-3-4-10(15)8-11/h3-8,15H,2,9H2,1H3/b7-6-
InChIKeyHLCIJNXNTSJKHC-SREVYHEPSA-N
XLogP0.96
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate
CID 69126314
(Z)-4-(3-hydroxyphenoxy)-4-oxobut-2-enoic acid
CID 150587214
(3-hydroxyphenyl) pentanoate
CID 68903948
(2-oxo-2-phenoxyethyl) (E)-but-2-enoate
CID 139920306
4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate
CID 69125588
[2-(3-methoxyphenoxy)-2-oxoethyl] 3-hydroxybenzoate
CID 155520332
(3-hydroxyphenyl) 2-oxoacetate
CID 174444543
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
ethyl 3-(3-hydroxyphenoxy)propanoate
CID 156769963
bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
CID 66808075
bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
CID 139903578
4-O-[1-(3-hydroxyphenoxy)-1-oxopropan-2-yl] 1-O-methyl (E)-but-2-enedioate
CID 69125067

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate (CID 69125146) is 1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate is CCOC(=O)/C=C\C(=O)OCC(=O)Oc1cccc(O)c1.
What is the InChIKey of 1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate?
The InChIKey is HLCIJNXNTSJKHC-SREVYHEPSA-N. The full InChI is InChI=1S/C14H14O7/c1-2-19-12(16)6-7-13(17)20-9-14(18)21-11-5-3-4-10(15)8-11/h3-8,15H,2,9H2,1H3/b7-6-.
What are the key properties of 1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate?
1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate has a molecular weight of 294.26 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate is sourced from PubChem (CID 69125146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).