methyl (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate

C9H15NO5 — CID 10420898

IUPACmethyl (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate
SMILESCCC(O)(CC(=O)OC)/C(C)=C/[N+](=O)[O-]
InChIInChI=1S/C9H15NO5/c1-4-9(12,5-8(11)15-3)7(2)6-10(13)14/h6,12H,4-5H2,1-3H3/b7-6+
InChIKeyJYDARFRYADKIKV-VOTSOKGWSA-N
MW217.22 g/mol
LogP0.87
Rot. Bonds5

About methyl (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate

methyl (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate (PubChem CID 10420898) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate
PubChem CID10420898
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Namemethyl (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate
SMILESCCC(O)(CC(=O)OC)/C(C)=C/[N+](=O)[O-]
InChIInChI=1S/C9H15NO5/c1-4-9(12,5-8(11)15-3)7(2)6-10(13)14/h6,12H,4-5H2,1-3H3/b7-6+
InChIKeyJYDARFRYADKIKV-VOTSOKGWSA-N
XLogP0.87
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate?
The IUPAC name of methyl (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate (CID 10420898) is methyl (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate.
What is the SMILES notation for methyl (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate?
The canonical SMILES for methyl (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate is CCC(O)(CC(=O)OC)/C(C)=C/[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate?
The InChIKey is JYDARFRYADKIKV-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H15NO5/c1-4-9(12,5-8(11)15-3)7(2)6-10(13)14/h6,12H,4-5H2,1-3H3/b7-6+.
What are the key properties of methyl (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate?
methyl (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate has a molecular weight of 217.22 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate is sourced from PubChem (CID 10420898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).