[3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate

C9H13NO6 — CID 15702329

IUPAC[3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(CO)OC(=O)/C=N/OC
InChIInChI=1S/C9H13NO6/c1-3-8(12)15-6-7(5-11)16-9(13)4-10-14-2/h3-4,7,11H,1,5-6H2,2H3/b10-4+
InChIKeyMRGUYJZVPRYOQC-ONNFQVAWSA-N
MW231.20 g/mol
LogP-0.75
Rot. Bonds7

About [3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate

[3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate (PubChem CID 15702329) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is [3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate
PubChem CID15702329
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name[3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(CO)OC(=O)/C=N/OC
InChIInChI=1S/C9H13NO6/c1-3-8(12)15-6-7(5-11)16-9(13)4-10-14-2/h3-4,7,11H,1,5-6H2,2H3/b10-4+
InChIKeyMRGUYJZVPRYOQC-ONNFQVAWSA-N
XLogP-0.75
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate with MolForge

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Related Compounds

[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;(3-hydroxy-2-prop-2-enoyloxypropyl) prop-2-enoate
CID 159044729
3-(3-hydroxy-2-prop-2-enoyloxypropoxy)-3-oxopropanoic acid
CID 176832226
[2-[(Z)-but-2-enoyl]oxy-3-hydroxypropyl] (Z)-but-2-enoate
CID 101312211
(1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate
CID 147089407
1,3-di(prop-2-enoyloxy)propan-2-yl 2-methylprop-2-enoate
CID 57056208
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440
2,3-di(propanoyloxy)propyl propanoate;2,3-di(prop-2-enoyloxy)propyl prop-2-enoate
CID 160690637
10-(3-hydroxy-2-prop-2-enoyloxypropoxy)-10-oxodecanoic acid
CID 87074642
[(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate
CID 87646128
(4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate
CID 20668065
[2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate
CID 22505843
[1-hydroxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] prop-2-enoate
CID 143704961

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate?
The IUPAC name of [3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate (CID 15702329) is [3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate.
What is the SMILES notation for [3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate?
The canonical SMILES for [3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate is C=CC(=O)OCC(CO)OC(=O)/C=N/OC.
What is the InChIKey of [3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate?
The InChIKey is MRGUYJZVPRYOQC-ONNFQVAWSA-N. The full InChI is InChI=1S/C9H13NO6/c1-3-8(12)15-6-7(5-11)16-9(13)4-10-14-2/h3-4,7,11H,1,5-6H2,2H3/b10-4+.
What are the key properties of [3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate?
[3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate has a molecular weight of 231.20 g/mol, XLogP of -0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate is sourced from PubChem (CID 15702329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).