dimethyl 2-[(2Z)-5-hydroxy-2-hydroxyimino-5-methyl-3-phenylhexyl]propanedioate

C18H25NO6 — CID 134974279

IUPACdimethyl 2-[(2Z)-5-hydroxy-2-hydroxyimino-5-methyl-3-phenylhexyl]propanedioate
SMILESCOC(=O)C(C/C(=N/O)C(CC(C)(C)O)c1ccccc1)C(=O)OC
InChIInChI=1S/C18H25NO6/c1-18(2,22)11-14(12-8-6-5-7-9-12)15(19-23)10-13(16(20)24-3)17(21)25-4/h5-9,13-14,22-23H,10-11H2,1-4H3/b19-15-
InChIKeyFNRUWHUQTAEDQI-CYVLTUHYSA-N
MW351.40 g/mol
LogP2.11
Rot. Bonds8

About dimethyl 2-[(2Z)-5-hydroxy-2-hydroxyimino-5-methyl-3-phenylhexyl]propanedioate

dimethyl 2-[(2Z)-5-hydroxy-2-hydroxyimino-5-methyl-3-phenylhexyl]propanedioate (PubChem CID 134974279) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is dimethyl 2-[(2Z)-5-hydroxy-2-hydroxyimino-5-methyl-3-phenylhexyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2Z)-5-hydroxy-2-hydroxyimino-5-methyl-3-phenylhexyl]propanedioate
PubChem CID134974279
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Namedimethyl 2-[(2Z)-5-hydroxy-2-hydroxyimino-5-methyl-3-phenylhexyl]propanedioate
SMILESCOC(=O)C(C/C(=N/O)C(CC(C)(C)O)c1ccccc1)C(=O)OC
InChIInChI=1S/C18H25NO6/c1-18(2,22)11-14(12-8-6-5-7-9-12)15(19-23)10-13(16(20)24-3)17(21)25-4/h5-9,13-14,22-23H,10-11H2,1-4H3/b19-15-
InChIKeyFNRUWHUQTAEDQI-CYVLTUHYSA-N
XLogP2.11
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Zenuzolac
CID 10798271
(Z)-ethyl 4-(hydroxyimino)-3-phenylpentanoate
CID 5914219
dimethyl 2-[[(4S,4aR,7aR)-4-phenyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e]oxazin-3-yl]methyl]propanedioate
CID 102157796
methyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate
CID 118724460
Methyl 3-[4-(trifluoromethyl)phenyl]-5-(4-methoxy-4-methylpentyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 129839514
Ethyl 5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 14921232
2-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 67023432
5-Methyl-3-phenyl-4,5-dihydroisoxazole-4-carboxylic acid
CID 69668242
3-(4-Fluorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 89082324
methyl 7-[(1S,2R,3Z)-2-[5-(3-fluorophenyl)-3-hydroxypentyl]-3-hydroxyiminocyclopentyl]heptanoate
CID 141966036
7-[(1S,2R,3Z)-2-[5-(3-fluorophenyl)pentyl]-3-[(2-methylpropan-2-yl)oxyimino]cyclopentyl]heptanoic acid
CID 141966044
2-[3-(3-fluorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]acetic acid
CID 155109036

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2Z)-5-hydroxy-2-hydroxyimino-5-methyl-3-phenylhexyl]propanedioate?
The IUPAC name of dimethyl 2-[(2Z)-5-hydroxy-2-hydroxyimino-5-methyl-3-phenylhexyl]propanedioate (CID 134974279) is dimethyl 2-[(2Z)-5-hydroxy-2-hydroxyimino-5-methyl-3-phenylhexyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2Z)-5-hydroxy-2-hydroxyimino-5-methyl-3-phenylhexyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2Z)-5-hydroxy-2-hydroxyimino-5-methyl-3-phenylhexyl]propanedioate is COC(=O)C(C/C(=N/O)C(CC(C)(C)O)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2Z)-5-hydroxy-2-hydroxyimino-5-methyl-3-phenylhexyl]propanedioate?
The InChIKey is FNRUWHUQTAEDQI-CYVLTUHYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-18(2,22)11-14(12-8-6-5-7-9-12)15(19-23)10-13(16(20)24-3)17(21)25-4/h5-9,13-14,22-23H,10-11H2,1-4H3/b19-15-.
What are the key properties of dimethyl 2-[(2Z)-5-hydroxy-2-hydroxyimino-5-methyl-3-phenylhexyl]propanedioate?
dimethyl 2-[(2Z)-5-hydroxy-2-hydroxyimino-5-methyl-3-phenylhexyl]propanedioate has a molecular weight of 351.40 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2Z)-5-hydroxy-2-hydroxyimino-5-methyl-3-phenylhexyl]propanedioate is sourced from PubChem (CID 134974279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).