methyl 5-hydroxy-5-(4-nitrophenyl)-3-prop-2-enoxypentanoate

C15H19NO6 — CID 10968873

IUPACmethyl 5-hydroxy-5-(4-nitrophenyl)-3-prop-2-enoxypentanoate
SMILESC=CCOC(CC(=O)OC)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19NO6/c1-3-8-22-13(10-15(18)21-2)9-14(17)11-4-6-12(7-5-11)16(19)20/h3-7,13-14,17H,1,8-10H2,2H3
InChIKeyXUNCAYBWRLMNSM-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.15
Rot. Bonds9

About methyl 5-hydroxy-5-(4-nitrophenyl)-3-prop-2-enoxypentanoate

methyl 5-hydroxy-5-(4-nitrophenyl)-3-prop-2-enoxypentanoate (PubChem CID 10968873) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl 5-hydroxy-5-(4-nitrophenyl)-3-prop-2-enoxypentanoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-5-(4-nitrophenyl)-3-prop-2-enoxypentanoate
PubChem CID10968873
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Namemethyl 5-hydroxy-5-(4-nitrophenyl)-3-prop-2-enoxypentanoate
SMILESC=CCOC(CC(=O)OC)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H19NO6/c1-3-8-22-13(10-15(18)21-2)9-14(17)11-4-6-12(7-5-11)16(19)20/h3-7,13-14,17H,1,8-10H2,2H3
InChIKeyXUNCAYBWRLMNSM-UHFFFAOYSA-N
XLogP2.15
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 5-hydroxy-5-(4-nitrophenyl)-3-prop-2-enoxypentanoate?
The IUPAC name of methyl 5-hydroxy-5-(4-nitrophenyl)-3-prop-2-enoxypentanoate (CID 10968873) is methyl 5-hydroxy-5-(4-nitrophenyl)-3-prop-2-enoxypentanoate.
What is the SMILES notation for methyl 5-hydroxy-5-(4-nitrophenyl)-3-prop-2-enoxypentanoate?
The canonical SMILES for methyl 5-hydroxy-5-(4-nitrophenyl)-3-prop-2-enoxypentanoate is C=CCOC(CC(=O)OC)CC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 5-hydroxy-5-(4-nitrophenyl)-3-prop-2-enoxypentanoate?
The InChIKey is XUNCAYBWRLMNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-3-8-22-13(10-15(18)21-2)9-14(17)11-4-6-12(7-5-11)16(19)20/h3-7,13-14,17H,1,8-10H2,2H3.
What are the key properties of methyl 5-hydroxy-5-(4-nitrophenyl)-3-prop-2-enoxypentanoate?
methyl 5-hydroxy-5-(4-nitrophenyl)-3-prop-2-enoxypentanoate has a molecular weight of 309.32 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-5-(4-nitrophenyl)-3-prop-2-enoxypentanoate is sourced from PubChem (CID 10968873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).