ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate

C15H17NO5 — CID 102225566

IUPACethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate
SMILESCCOC(=O)C(C)=C=C(C)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17NO5/c1-4-21-15(18)11(3)9-10(2)14(17)12-7-5-6-8-13(12)16(19)20/h5-8,14,17H,4H2,1-3H3
InChIKeyUNIREDGVWZMIFS-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.68
Rot. Bonds5

About ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate

ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate (PubChem CID 102225566) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate
PubChem CID102225566
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Nameethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate
SMILESCCOC(=O)C(C)=C=C(C)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H17NO5/c1-4-21-15(18)11(3)9-10(2)14(17)12-7-5-6-8-13(12)16(19)20/h5-8,14,17H,4H2,1-3H3
InChIKeyUNIREDGVWZMIFS-UHFFFAOYSA-N
XLogP2.68
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one
CID 10988217
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
CID 102091501
ethyl 3-(2-nitrophenyl)-5-oxo-2-(oxomethylidene)pent-4-enoate
CID 154624334
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
1-O-ethyl 5-O-methyl (2E)-2-(1-hydrazinylethylidene)-3-(2-nitrophenyl)-4-oxopentanedioate
CID 10642570
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
CID 2313635

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate?
The IUPAC name of ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate (CID 102225566) is ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate.
What is the SMILES notation for ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate?
The canonical SMILES for ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate is CCOC(=O)C(C)=C=C(C)C(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate?
The InChIKey is UNIREDGVWZMIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-4-21-15(18)11(3)9-10(2)14(17)12-7-5-6-8-13(12)16(19)20/h5-8,14,17H,4H2,1-3H3.
What are the key properties of ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate?
ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate has a molecular weight of 291.30 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2,4-dimethyl-5-(2-nitrophenyl)penta-2,3-dienoate is sourced from PubChem (CID 102225566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).