4-[2,5-dimethyl-7-(methyliminomethyl)-4-oxoocta-5,7-dienoxy]-4-oxobutanoic acid

C16H23NO5 — CID 123998494

IUPAC4-[2,5-dimethyl-7-(methyliminomethyl)-4-oxoocta-5,7-dienoxy]-4-oxobutanoic acid
SMILESC=C(C=C(C)C(=O)CC(C)COC(=O)CCC(=O)O)/C=N/C
InChIInChI=1S/C16H23NO5/c1-11(9-17-4)7-13(3)14(18)8-12(2)10-22-16(21)6-5-15(19)20/h7,9,12H,1,5-6,8,10H2,2-4H3,(H,19,20)/b13-7?,17-9+
InChIKeyUNVUWZRSVFVGII-JQGWZLHVSA-N
MW309.36 g/mol
LogP2.19
Rot. Bonds10

About 4-[2,5-dimethyl-7-(methyliminomethyl)-4-oxoocta-5,7-dienoxy]-4-oxobutanoic acid

4-[2,5-dimethyl-7-(methyliminomethyl)-4-oxoocta-5,7-dienoxy]-4-oxobutanoic acid (PubChem CID 123998494) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 4-[2,5-dimethyl-7-(methyliminomethyl)-4-oxoocta-5,7-dienoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2,5-dimethyl-7-(methyliminomethyl)-4-oxoocta-5,7-dienoxy]-4-oxobutanoic acid
PubChem CID123998494
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name4-[2,5-dimethyl-7-(methyliminomethyl)-4-oxoocta-5,7-dienoxy]-4-oxobutanoic acid
SMILESC=C(C=C(C)C(=O)CC(C)COC(=O)CCC(=O)O)/C=N/C
InChIInChI=1S/C16H23NO5/c1-11(9-17-4)7-13(3)14(18)8-12(2)10-22-16(21)6-5-15(19)20/h7,9,12H,1,5-6,8,10H2,2-4H3,(H,19,20)/b13-7?,17-9+
InChIKeyUNVUWZRSVFVGII-JQGWZLHVSA-N
XLogP2.19
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
CID 134236430
sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride
CID 174966699
bis(3-hydroxy-2-methylpropyl) butanedioate
CID 58942758
4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid
CID 174755756
4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid
CID 87260744
bis(2-methylpropyl) butanedioate;prop-1-ene
CID 159366466
4-(3-hydroxy-4-methyl-2-oxopent-4-enoxy)-4-oxobutanoic acid
CID 57146164
4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid
CID 130381458
6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid
CID 87076914
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-7-(methyliminomethyl)-4-oxoocta-5,7-dienoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2,5-dimethyl-7-(methyliminomethyl)-4-oxoocta-5,7-dienoxy]-4-oxobutanoic acid (CID 123998494) is 4-[2,5-dimethyl-7-(methyliminomethyl)-4-oxoocta-5,7-dienoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2,5-dimethyl-7-(methyliminomethyl)-4-oxoocta-5,7-dienoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2,5-dimethyl-7-(methyliminomethyl)-4-oxoocta-5,7-dienoxy]-4-oxobutanoic acid is C=C(C=C(C)C(=O)CC(C)COC(=O)CCC(=O)O)/C=N/C.
What is the InChIKey of 4-[2,5-dimethyl-7-(methyliminomethyl)-4-oxoocta-5,7-dienoxy]-4-oxobutanoic acid?
The InChIKey is UNVUWZRSVFVGII-JQGWZLHVSA-N. The full InChI is InChI=1S/C16H23NO5/c1-11(9-17-4)7-13(3)14(18)8-12(2)10-22-16(21)6-5-15(19)20/h7,9,12H,1,5-6,8,10H2,2-4H3,(H,19,20)/b13-7?,17-9+.
What are the key properties of 4-[2,5-dimethyl-7-(methyliminomethyl)-4-oxoocta-5,7-dienoxy]-4-oxobutanoic acid?
4-[2,5-dimethyl-7-(methyliminomethyl)-4-oxoocta-5,7-dienoxy]-4-oxobutanoic acid has a molecular weight of 309.36 g/mol, XLogP of 2.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-7-(methyliminomethyl)-4-oxoocta-5,7-dienoxy]-4-oxobutanoic acid is sourced from PubChem (CID 123998494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).