ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate

C19H23NO6 — CID 10473733

IUPACethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate
SMILESCCOC(=O)CC(C1=C(O)CC(C)(C)CC1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H23NO6/c1-4-26-17(23)9-14(12-6-5-7-13(8-12)20(24)25)18-15(21)10-19(2,3)11-16(18)22/h5-8,14,21H,4,9-11H2,1-3H3
InChIKeyIWGOZSVXPXOTQI-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.83
Rot. Bonds6

About ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate

ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate (PubChem CID 10473733) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate
PubChem CID10473733
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Nameethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate
SMILESCCOC(=O)CC(C1=C(O)CC(C)(C)CC1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H23NO6/c1-4-26-17(23)9-14(12-6-5-7-13(8-12)20(24)25)18-15(21)10-19(2,3)11-16(18)22/h5-8,14,21H,4,9-11H2,1-3H3
InChIKeyIWGOZSVXPXOTQI-UHFFFAOYSA-N
XLogP3.83
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate 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 5-amino-5-(3-nitrophenyl)pentanoate
CID 82367096
ethyl 2-[1-(3-nitrophenyl)ethyl]-1,3-dithiane-2-carboxylate
CID 139350284
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate
CID 62006090
ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate
CID 3574988
ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate
CID 54208545
ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
CID 40857562
1-amino-N-[1-(3-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65465737
2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7222383
ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate
CID 164869115

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate?
The IUPAC name of ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate (CID 10473733) is ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate?
The canonical SMILES for ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate is CCOC(=O)CC(C1=C(O)CC(C)(C)CC1=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate?
The InChIKey is IWGOZSVXPXOTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-4-26-17(23)9-14(12-6-5-7-13(8-12)20(24)25)18-15(21)10-19(2,3)11-16(18)22/h5-8,14,21H,4,9-11H2,1-3H3.
What are the key properties of ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate?
ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate has a molecular weight of 361.39 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate is sourced from PubChem (CID 10473733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).