4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid

C16H19NO6 — CID 21020239

IUPAC4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid
SMILESC=CCC(CCC(=O)O)(C(=O)OCC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19NO6/c1-3-10-16(11-9-14(18)19,15(20)23-4-2)12-7-5-6-8-13(12)17(21)22/h3,5-8H,1,4,9-11H2,2H3,(H,18,19)
InChIKeyDSUJJBQLAZQSFJ-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.84
Rot. Bonds9

About 4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid

4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid (PubChem CID 21020239) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid
PubChem CID21020239
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid
SMILESC=CCC(CCC(=O)O)(C(=O)OCC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19NO6/c1-3-10-16(11-9-14(18)19,15(20)23-4-2)12-7-5-6-8-13(12)17(21)22/h3,5-8H,1,4,9-11H2,2H3,(H,18,19)
InChIKeyDSUJJBQLAZQSFJ-UHFFFAOYSA-N
XLogP2.84
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate
CID 117049890
4,4-bis(ethoxycarbonyl)hept-6-enoic acid
CID 10635887
2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid
CID 103974975
2-methyl-2-(2-nitrophenyl)butanedioic acid
CID 117050108
ethyl 2-ethyl-2-phenylselanylpent-4-enoate
CID 12012723
3,3-dichloro-3-(2-nitrophenyl)propanoic acid
CID 142639886
3-(2-nitro-N-prop-2-enylanilino)propanoic acid
CID 121010017
2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid
CID 101056535
1-methyl-2-nitrobenzene;prop-2-enoic acid
CID 159952950
2-nitroaniline;propanoic acid
CID 175475481
ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate
CID 53359657
ethyl 2-(benzylideneamino)-2-(2-nitrophenyl)-3-pyridin-2-ylpropanoate
CID 11395557

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid?
The IUPAC name of 4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid (CID 21020239) is 4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid.
What is the SMILES notation for 4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid?
The canonical SMILES for 4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid is C=CCC(CCC(=O)O)(C(=O)OCC)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid?
The InChIKey is DSUJJBQLAZQSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-3-10-16(11-9-14(18)19,15(20)23-4-2)12-7-5-6-8-13(12)17(21)22/h3,5-8H,1,4,9-11H2,2H3,(H,18,19).
What are the key properties of 4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid?
4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid has a molecular weight of 321.33 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-4-(2-nitrophenyl)hept-6-enoic acid is sourced from PubChem (CID 21020239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).