sodium;hydride;methyl 2,2-dimethyl-4,6-dioxo-5-[4-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate

C17H26NNaO5 — CID 173408715

IUPACsodium;hydride;methyl 2,2-dimethyl-4,6-dioxo-5-[4-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate
SMILESC=CCONCCCC=C1C(=O)CC(C)(C)C(C(=O)OC)C1=O.[H-].[Na+]
InChIInChI=1S/C17H25NO5.Na.H/c1-5-10-23-18-9-7-6-8-12-13(19)11-17(2,3)14(15(12)20)16(21)22-4;;/h5,8,14,18H,1,6-7,9-11H2,2-4H3;;/q;+1;-1
InChIKeyFPSWUAHEORJYMX-UHFFFAOYSA-N
MW347.39 g/mol
LogP-1.13
Rot. Bonds8

About sodium;hydride;methyl 2,2-dimethyl-4,6-dioxo-5-[4-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate

sodium;hydride;methyl 2,2-dimethyl-4,6-dioxo-5-[4-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate (PubChem CID 173408715) has the molecular formula C17H26NNaO5 and a molecular weight of 347.39 g/mol. Its IUPAC name is sodium;hydride;methyl 2,2-dimethyl-4,6-dioxo-5-[4-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium;hydride;methyl 2,2-dimethyl-4,6-dioxo-5-[4-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate
PubChem CID173408715
Molecular FormulaC17H26NNaO5
Molecular Weight347.39 g/mol
Exact Mass347.17
IUPAC Namesodium;hydride;methyl 2,2-dimethyl-4,6-dioxo-5-[4-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate
SMILESC=CCONCCCC=C1C(=O)CC(C)(C)C(C(=O)OC)C1=O.[H-].[Na+]
InChIInChI=1S/C17H25NO5.Na.H/c1-5-10-23-18-9-7-6-8-12-13(19)11-17(2,3)14(15(12)20)16(21)22-4;;/h5,8,14,18H,1,6-7,9-11H2,2-4H3;;/q;+1;-1
InChIKeyFPSWUAHEORJYMX-UHFFFAOYSA-N
XLogP-1.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium;hydride;methyl 2,2-dimethyl-4,6-dioxo-5-[4-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 3561151
methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 2834712
2,2-dimethyl-5-[4-(prop-2-enoxyamino)butylidene]-1,3-dioxane-4,6-dione
CID 88825785
methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate
CID 40535001
methyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate
CID 4319384
methyl (1S)-2-hydroxy-3-[6-[[(3S)-2-hydroxy-3-methoxycarbonyl-4,4-dimethyl-6-oxocyclohexen-1-yl]methylideneamino]hexyliminomethyl]-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136815668
methyl (1R,5E)-2,2-dimethyl-4,6-dioxo-5-(1-pyrrolidin-1-ylpropylidene)cyclohexane-1-carboxylate
CID 920192
methyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 788395
methyl (1R)-3-acetyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 7048833
methyl 2-hydroxy-3-(2-imino-1-prop-2-enoxybutyl)-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 174270462
methyl (1S)-3-(butyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136780612
methyl (1S)-3-(N-butyl-C-methylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136829070

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;methyl 2,2-dimethyl-4,6-dioxo-5-[4-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate?
The IUPAC name of sodium;hydride;methyl 2,2-dimethyl-4,6-dioxo-5-[4-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate (CID 173408715) is sodium;hydride;methyl 2,2-dimethyl-4,6-dioxo-5-[4-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate.
What is the SMILES notation for sodium;hydride;methyl 2,2-dimethyl-4,6-dioxo-5-[4-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate?
The canonical SMILES for sodium;hydride;methyl 2,2-dimethyl-4,6-dioxo-5-[4-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate is C=CCONCCCC=C1C(=O)CC(C)(C)C(C(=O)OC)C1=O.[H-].[Na+].
What is the InChIKey of sodium;hydride;methyl 2,2-dimethyl-4,6-dioxo-5-[4-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate?
The InChIKey is FPSWUAHEORJYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5.Na.H/c1-5-10-23-18-9-7-6-8-12-13(19)11-17(2,3)14(15(12)20)16(21)22-4;;/h5,8,14,18H,1,6-7,9-11H2,2-4H3;;/q;+1;-1.
What are the key properties of sodium;hydride;methyl 2,2-dimethyl-4,6-dioxo-5-[4-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate?
sodium;hydride;methyl 2,2-dimethyl-4,6-dioxo-5-[4-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate has a molecular weight of 347.39 g/mol, XLogP of -1.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;methyl 2,2-dimethyl-4,6-dioxo-5-[4-(prop-2-enoxyamino)butylidene]cyclohexane-1-carboxylate is sourced from PubChem (CID 173408715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).