(1Z)-1-(2-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-1-methoxyiminopropan-2-one;tungsten

C12H17NO3W — CID 172981590

IUPAC(1Z)-1-(2-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-1-methoxyiminopropan-2-one;tungsten
SMILESCO/N=C(\C(C)=O)C1=C(O)CC(C)=C(C)C1.[W]
InChIInChI=1S/C12H17NO3.W/c1-7-5-10(11(15)6-8(7)2)12(9(3)14)13-16-4;/h15H,5-6H2,1-4H3;/b13-12+;
InChIKeyPGXSYBIGVYQURI-UEIGIMKUSA-N
MW407.11 g/mol
LogP2.52
Rot. Bonds3

About (1Z)-1-(2-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-1-methoxyiminopropan-2-one;tungsten

(1Z)-1-(2-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-1-methoxyiminopropan-2-one;tungsten (PubChem CID 172981590) has the molecular formula C12H17NO3W and a molecular weight of 407.11 g/mol. Its IUPAC name is (1Z)-1-(2-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-1-methoxyiminopropan-2-one;tungsten.

Molecular Properties

Compound Name(1Z)-1-(2-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-1-methoxyiminopropan-2-one;tungsten
PubChem CID172981590
Molecular FormulaC12H17NO3W
Molecular Weight407.11 g/mol
Exact Mass407.07
IUPAC Name(1Z)-1-(2-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-1-methoxyiminopropan-2-one;tungsten
SMILESCO/N=C(\C(C)=O)C1=C(O)CC(C)=C(C)C1.[W]
InChIInChI=1S/C12H17NO3.W/c1-7-5-10(11(15)6-8(7)2)12(9(3)14)13-16-4;/h15H,5-6H2,1-4H3;/b13-12+;
InChIKeyPGXSYBIGVYQURI-UEIGIMKUSA-N
XLogP2.52
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.11
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172929125
methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59971936
ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172960304
methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59971944
(2Z)-2-(4,5-dimethyl-2-phenoxycyclohexa-1,4-dien-1-yl)-2-methoxyimino-N-methylacetamide
CID 20703089
(2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
CID 91426417
(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
CID 20703088
(2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
CID 172964983
1-(2-amino-1,3-thiazol-4-yl)-1-methoxyiminopropan-2-one
CID 74007850
(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
CID 172960197
methyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59907440
methyl (2E)-2-[4,5-dimethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 172938381

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(2-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-1-methoxyiminopropan-2-one;tungsten?
The IUPAC name of (1Z)-1-(2-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-1-methoxyiminopropan-2-one;tungsten (CID 172981590) is (1Z)-1-(2-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-1-methoxyiminopropan-2-one;tungsten.
What is the SMILES notation for (1Z)-1-(2-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-1-methoxyiminopropan-2-one;tungsten?
The canonical SMILES for (1Z)-1-(2-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-1-methoxyiminopropan-2-one;tungsten is CO/N=C(\C(C)=O)C1=C(O)CC(C)=C(C)C1.[W].
What is the InChIKey of (1Z)-1-(2-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-1-methoxyiminopropan-2-one;tungsten?
The InChIKey is PGXSYBIGVYQURI-UEIGIMKUSA-N. The full InChI is InChI=1S/C12H17NO3.W/c1-7-5-10(11(15)6-8(7)2)12(9(3)14)13-16-4;/h15H,5-6H2,1-4H3;/b13-12+;.
What are the key properties of (1Z)-1-(2-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-1-methoxyiminopropan-2-one;tungsten?
(1Z)-1-(2-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-1-methoxyiminopropan-2-one;tungsten has a molecular weight of 407.11 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(2-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-1-methoxyiminopropan-2-one;tungsten is sourced from PubChem (CID 172981590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).