ethyl (E,3S)-3-hydroxy-5-(4-nitrophenyl)pent-4-enoate

C13H15NO5 — CID 135059005

IUPACethyl (E,3S)-3-hydroxy-5-(4-nitrophenyl)pent-4-enoate
SMILESCCOC(=O)C[C@H](O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO5/c1-2-19-13(16)9-12(15)8-5-10-3-6-11(7-4-10)14(17)18/h3-8,12,15H,2,9H2,1H3/b8-5+/t12-/m1/s1
InChIKeyRIVYUHYTJMITGD-FZKGZDJFSA-N
MW265.27 g/mol
LogP1.92
Rot. Bonds6

About ethyl (E,3S)-3-hydroxy-5-(4-nitrophenyl)pent-4-enoate

ethyl (E,3S)-3-hydroxy-5-(4-nitrophenyl)pent-4-enoate (PubChem CID 135059005) has the molecular formula C13H15NO5 and a molecular weight of 265.27 g/mol. Its IUPAC name is ethyl (E,3S)-3-hydroxy-5-(4-nitrophenyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (E,3S)-3-hydroxy-5-(4-nitrophenyl)pent-4-enoate
PubChem CID135059005
Molecular FormulaC13H15NO5
Molecular Weight265.27 g/mol
Exact Mass265.10
IUPAC Nameethyl (E,3S)-3-hydroxy-5-(4-nitrophenyl)pent-4-enoate
SMILESCCOC(=O)C[C@H](O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO5/c1-2-19-13(16)9-12(15)8-5-10-3-6-11(7-4-10)14(17)18/h3-8,12,15H,2,9H2,1H3/b8-5+/t12-/m1/s1
InChIKeyRIVYUHYTJMITGD-FZKGZDJFSA-N
XLogP1.92
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.92
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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Related Compounds

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CID 609671
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Ethyl (2Z)-2-((3-nitrophenyl)methylene)-3-oxobutanoate
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Ethyl 2-(4-nitrobenzylidene)-3-oxobutanoate
CID 5388618
alpha-Methyl-4-nitrocinnamic acid
CID 235115
2-Methyl-3-(4-nitrophenyl)-2-Propenoicacid
CID 5355433
(2Z,4E)-3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 910814
Methyl 2-(hydroxy(4-nitrophenyl)methyl)acrylate
CID 11368377
4-Hydroxy-6-methyl-3-[3-(4-nitrophenyl)acryloyl]-2H-pyran-2-one
CID 135409970
Butanoic acid, 2-[(4-nitrophenyl)methylene]-3-oxo-, ethyl ester
CID 367510
Demethylluteothin
CID 89138209

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3S)-3-hydroxy-5-(4-nitrophenyl)pent-4-enoate?
The IUPAC name of ethyl (E,3S)-3-hydroxy-5-(4-nitrophenyl)pent-4-enoate (CID 135059005) is ethyl (E,3S)-3-hydroxy-5-(4-nitrophenyl)pent-4-enoate.
What is the SMILES notation for ethyl (E,3S)-3-hydroxy-5-(4-nitrophenyl)pent-4-enoate?
The canonical SMILES for ethyl (E,3S)-3-hydroxy-5-(4-nitrophenyl)pent-4-enoate is CCOC(=O)C[C@H](O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (E,3S)-3-hydroxy-5-(4-nitrophenyl)pent-4-enoate?
The InChIKey is RIVYUHYTJMITGD-FZKGZDJFSA-N. The full InChI is InChI=1S/C13H15NO5/c1-2-19-13(16)9-12(15)8-5-10-3-6-11(7-4-10)14(17)18/h3-8,12,15H,2,9H2,1H3/b8-5+/t12-/m1/s1.
What are the key properties of ethyl (E,3S)-3-hydroxy-5-(4-nitrophenyl)pent-4-enoate?
ethyl (E,3S)-3-hydroxy-5-(4-nitrophenyl)pent-4-enoate has a molecular weight of 265.27 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3S)-3-hydroxy-5-(4-nitrophenyl)pent-4-enoate is sourced from PubChem (CID 135059005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).