1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate

C17H20O7 — CID 69126349

IUPAC1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OCCCCC(=O)Oc1ccccc1O
InChIInChI=1S/C17H20O7/c1-2-22-15(19)10-11-16(20)23-12-6-5-9-17(21)24-14-8-4-3-7-13(14)18/h3-4,7-8,10-11,18H,2,5-6,9,12H2,1H3/b11-10-
InChIKeyKQQIMURFUKOROA-KHPPLWFESA-N
MW336.34 g/mol
LogP2.13
Rot. Bonds9

About 1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate

1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate (PubChem CID 69126349) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate
PubChem CID69126349
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate
SMILESCCOC(=O)/C=C\C(=O)OCCCCC(=O)Oc1ccccc1O
InChIInChI=1S/C17H20O7/c1-2-22-15(19)10-11-16(20)23-12-6-5-9-17(21)24-14-8-4-3-7-13(14)18/h3-4,7-8,10-11,18H,2,5-6,9,12H2,1H3/b11-10-
InChIKeyKQQIMURFUKOROA-KHPPLWFESA-N
XLogP2.13
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate
CID 69125588
4-O-(2-methylphenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725252
1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate
CID 87706271
(2-hydroxyphenyl) 8-(hydroxyamino)-8-oxooctanoate
CID 143527744
(2-hydroxyphenyl) 4-chlorobutanoate
CID 69126445
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
dibutyl decanedioate;diethyl (Z)-but-2-enedioate
CID 175520269
1-O-pentadecyl 4-O-(2-propan-2-ylphenyl) (E)-but-2-enedioate
CID 91715113
4-O-(2-propan-2-ylphenyl) 1-O-undecyl (E)-but-2-enedioate
CID 91715112
(2-amino-3-hydroxyphenyl) hexanoate
CID 70054664
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-nonanoyloxyphenyl) undecanoate
CID 90023956

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate (CID 69126349) is 1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate is CCOC(=O)/C=C\C(=O)OCCCCC(=O)Oc1ccccc1O.
What is the InChIKey of 1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate?
The InChIKey is KQQIMURFUKOROA-KHPPLWFESA-N. The full InChI is InChI=1S/C17H20O7/c1-2-22-15(19)10-11-16(20)23-12-6-5-9-17(21)24-14-8-4-3-7-13(14)18/h3-4,7-8,10-11,18H,2,5-6,9,12H2,1H3/b11-10-.
What are the key properties of 1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate?
1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate has a molecular weight of 336.34 g/mol, XLogP of 2.13, 9 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-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate is sourced from PubChem (CID 69126349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).