4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid

C20H25NO5 — CID 165363624

IUPAC4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid
SMILESCCO/N=C(\CC)C1C(=O)CC(c2c(C)cc(C(=O)O)cc2C)CC1=O
InChIInChI=1S/C20H25NO5/c1-5-15(21-26-6-2)19-16(22)9-13(10-17(19)23)18-11(3)7-14(20(24)25)8-12(18)4/h7-8,13,19H,5-6,9-10H2,1-4H3,(H,24,25)/b21-15+
InChIKeyOTBNNBHRFRMUHN-RCCKNPSSSA-N
MW359.42 g/mol
LogP3.44
Rot. Bonds6

About 4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid

4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid (PubChem CID 165363624) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid
PubChem CID165363624
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid
SMILESCCO/N=C(\CC)C1C(=O)CC(c2c(C)cc(C(=O)O)cc2C)CC1=O
InChIInChI=1S/C20H25NO5/c1-5-15(21-26-6-2)19-16(22)9-13(10-17(19)23)18-11(3)7-14(20(24)25)8-12(18)4/h7-8,13,19H,5-6,9-10H2,1-4H3,(H,24,25)/b21-15+
InChIKeyOTBNNBHRFRMUHN-RCCKNPSSSA-N
XLogP3.44
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid (CID 165363624) is 4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid is CCO/N=C(\CC)C1C(=O)CC(c2c(C)cc(C(=O)O)cc2C)CC1=O.
What is the InChIKey of 4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid?
The InChIKey is OTBNNBHRFRMUHN-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H25NO5/c1-5-15(21-26-6-2)19-16(22)9-13(10-17(19)23)18-11(3)7-14(20(24)25)8-12(18)4/h7-8,13,19H,5-6,9-10H2,1-4H3,(H,24,25)/b21-15+.
What are the key properties of 4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid?
4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid has a molecular weight of 359.42 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 165363624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).