ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate

C14H19NO5 — CID 102091501

IUPACethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
SMILESCCOC(=O)CCCCC(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO5/c1-2-20-14(17)10-6-5-9-13(16)11-7-3-4-8-12(11)15(18)19/h3-4,7-8,13,16H,2,5-6,9-10H2,1H3
InChIKeyXEGXUOAFODDNLY-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.75
Rot. Bonds8

About ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate

ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate (PubChem CID 102091501) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate.

Molecular Properties

Compound Nameethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
PubChem CID102091501
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Nameethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
SMILESCCOC(=O)CCCCC(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO5/c1-2-20-14(17)10-6-5-9-13(16)11-7-3-4-8-12(11)15(18)19/h3-4,7-8,13,16H,2,5-6,9-10H2,1H3
InChIKeyXEGXUOAFODDNLY-UHFFFAOYSA-N
XLogP2.75
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
1-(2-nitrophenyl)ethyl 11-aminoundecanoate
CID 67761867
(2-nitrophenyl) hexadecanoate
CID 4072416
ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate
CID 102225566
2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one
CID 10988217
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410

Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate?
The IUPAC name of ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate (CID 102091501) is ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate.
What is the SMILES notation for ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate?
The canonical SMILES for ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate is CCOC(=O)CCCCC(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate?
The InChIKey is XEGXUOAFODDNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-2-20-14(17)10-6-5-9-13(16)11-7-3-4-8-12(11)15(18)19/h3-4,7-8,13,16H,2,5-6,9-10H2,1H3.
What are the key properties of ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate?
ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate has a molecular weight of 281.31 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate is sourced from PubChem (CID 102091501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).