4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate

C16H18O8 — CID 69125588

IUPAC4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OCCCC(=O)Oc1cc(O)cc(O)c1
InChIInChI=1S/C16H18O8/c1-2-22-14(19)5-6-15(20)23-7-3-4-16(21)24-13-9-11(17)8-12(18)10-13/h5-6,8-10,17-18H,2-4,7H2,1H3/b6-5-
InChIKeyFMWZPSJPCFCXGN-WAYWQWQTSA-N
MW338.31 g/mol
LogP1.45
Rot. Bonds8

About 4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate

4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate (PubChem CID 69125588) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is 4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate
PubChem CID69125588
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OCCCC(=O)Oc1cc(O)cc(O)c1
InChIInChI=1S/C16H18O8/c1-2-22-14(19)5-6-15(20)23-7-3-4-16(21)24-13-9-11(17)8-12(18)10-13/h5-6,8-10,17-18H,2-4,7H2,1H3/b6-5-
InChIKeyFMWZPSJPCFCXGN-WAYWQWQTSA-N
XLogP1.45
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dihydroxyphenyl) pentanoate
CID 67920605
bis(3,5-dihydroxyphenyl) pentanedioate
CID 54168599
1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate
CID 69126349
4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate
CID 69125210
1-O-ethyl 4-O-[2-(3-hydroxyphenoxy)-2-oxoethyl] (Z)-but-2-enedioate
CID 69125146
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
4-O-[4-(4-bromophenoxy)-4-oxobutyl] 1-O-methyl (Z)-but-2-enedioate
CID 69127376
1-O-ethyl 4-O-[4-(2-methoxyacetyl)oxy-4-oxobutyl] (Z)-but-2-enedioate
CID 87707274
1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate
CID 87706271
dibutyl decanedioate;diethyl (Z)-but-2-enedioate
CID 175520269
(3-fluoro-5-hydroxyphenyl) pentanoate
CID 68904581
4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate
CID 91241235

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate (CID 69125588) is 4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate is CCOC(=O)/C=C\C(=O)OCCCC(=O)Oc1cc(O)cc(O)c1.
What is the InChIKey of 4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate?
The InChIKey is FMWZPSJPCFCXGN-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H18O8/c1-2-22-14(19)5-6-15(20)23-7-3-4-16(21)24-13-9-11(17)8-12(18)10-13/h5-6,8-10,17-18H,2-4,7H2,1H3/b6-5-.
What are the key properties of 4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate?
4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate has a molecular weight of 338.31 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate is sourced from PubChem (CID 69125588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).