2-[2-(dihydroxyamino)oxyethoxy]ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C13H17NO7 — CID 89047695

IUPAC2-[2-(dihydroxyamino)oxyethoxy]ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OCCOCCON(O)O
InChIInChI=1S/C13H17NO7/c15-12-4-1-11(2-5-12)3-6-13(16)20-9-7-19-8-10-21-14(17)18/h1-6,15,17-18H,7-10H2/b6-3+
InChIKeyJOHTZAKEXWIFEQ-ZZXKWVIFSA-N
MW299.28 g/mol
LogP0.98
Rot. Bonds9

About 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

2-[2-(dihydroxyamino)oxyethoxy]ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 89047695) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-[2-(dihydroxyamino)oxyethoxy]ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID89047695
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name2-[2-(dihydroxyamino)oxyethoxy]ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OCCOCCON(O)O
InChIInChI=1S/C13H17NO7/c15-12-4-1-11(2-5-12)3-6-13(16)20-9-7-19-8-10-21-14(17)18/h1-6,15,17-18H,7-10H2/b6-3+
InChIKeyJOHTZAKEXWIFEQ-ZZXKWVIFSA-N
XLogP0.98
TPSA108.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 50.98
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

hydroxymethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 134285367
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid
CID 101219702
[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 90833706
3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 59407362
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
6-(dihydroxyamino)oxyhexyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 89047761
(4-chlorophenyl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 14204374
[(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162945043
2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate
CID 163464588
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid
CID 143525430

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 89047695) is 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1)OCCOCCON(O)O.
What is the InChIKey of 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is JOHTZAKEXWIFEQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H17NO7/c15-12-4-1-11(2-5-12)3-6-13(16)20-9-7-19-8-10-21-14(17)18/h1-6,15,17-18H,7-10H2/b6-3+.
What are the key properties of 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
2-[2-(dihydroxyamino)oxyethoxy]ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 299.28 g/mol, XLogP of 0.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dihydroxyamino)oxyethoxy]ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 89047695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).