methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate

C14H19NO6 — CID 82347086

IUPACmethyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate
SMILESCCOc1ccc(C(O)CCCC(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO6/c1-3-21-13-8-7-10(9-11(13)15(18)19)12(16)5-4-6-14(17)20-2/h7-9,12,16H,3-6H2,1-2H3
InChIKeyNLORRQVDZBCULG-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.37
Rot. Bonds8

About methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate

methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate (PubChem CID 82347086) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate.

Molecular Properties

Compound Namemethyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate
PubChem CID82347086
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Namemethyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate
SMILESCCOc1ccc(C(O)CCCC(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO6/c1-3-21-13-8-7-10(9-11(13)15(18)19)12(16)5-4-6-14(17)20-2/h7-9,12,16H,3-6H2,1-2H3
InChIKeyNLORRQVDZBCULG-UHFFFAOYSA-N
XLogP2.37
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate
CID 82347085
methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate
CID 82347174
2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol
CID 82216660
methyl 5-(2-ethoxy-5-methylphenyl)-5-hydroxypentanoate
CID 82347110
methyl 2-[4-(1-hydroxyethyl)-2-nitrophenoxy]acetate
CID 176611664
4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
CID 43378071
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
methyl 3-nitro-4-pentanoyloxybenzoate
CID 91299527
methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
CID 82348833
methyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate
CID 21444168
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate?
The IUPAC name of methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate (CID 82347086) is methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate.
What is the SMILES notation for methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate?
The canonical SMILES for methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate is CCOc1ccc(C(O)CCCC(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate?
The InChIKey is NLORRQVDZBCULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-3-21-13-8-7-10(9-11(13)15(18)19)12(16)5-4-6-14(17)20-2/h7-9,12,16H,3-6H2,1-2H3.
What are the key properties of methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate?
methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate has a molecular weight of 297.31 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate is sourced from PubChem (CID 82347086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).