(2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid

C15H17NO5 — CID 23004142

IUPAC(2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid
SMILESCCCCCC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C15H17NO5/c1-2-3-4-5-14(17)13(15(18)19)10-11-6-8-12(9-7-11)16(20)21/h6-10H,2-5H2,1H3,(H,18,19)/b13-10+
InChIKeyDEIDJQNNJVXMJS-JLHYYAGUSA-N
MW291.30 g/mol
LogP3.21
Rot. Bonds8

About (2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid

(2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid (PubChem CID 23004142) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid.

Molecular Properties

Compound Name(2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid
PubChem CID23004142
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid
SMILESCCCCCC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C15H17NO5/c1-2-3-4-5-14(17)13(15(18)19)10-11-6-8-12(9-7-11)16(20)21/h6-10H,2-5H2,1H3,(H,18,19)/b13-10+
InChIKeyDEIDJQNNJVXMJS-JLHYYAGUSA-N
XLogP3.21
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

7-cyano-2-[(4-nitrophenyl)methylidene]-3-oxoheptanoic acid
CID 67840487
(2E)-2-[(4-nitrophenyl)methylidene]decanal
CID 15437773
(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one
CID 138971441
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
(E)-1-(4-nitrophenyl)octadec-1-en-3-one
CID 122364810
2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid
CID 67188096
1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one
CID 74426794
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
dodecanoic acid;nitrobenzene;zinc
CID 174895076
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
(E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide
CID 13036252

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid?
The IUPAC name of (2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid (CID 23004142) is (2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid.
What is the SMILES notation for (2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid?
The canonical SMILES for (2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid is CCCCCC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid?
The InChIKey is DEIDJQNNJVXMJS-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H17NO5/c1-2-3-4-5-14(17)13(15(18)19)10-11-6-8-12(9-7-11)16(20)21/h6-10H,2-5H2,1H3,(H,18,19)/b13-10+.
What are the key properties of (2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid?
(2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid has a molecular weight of 291.30 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid is sourced from PubChem (CID 23004142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).