methanol;methyl 2-[4,5-dimethyl-2-[2-methyl-1-(propan-2-ylideneamino)oxypropan-2-yl]cyclohexa-1,4-dien-1-yl]prop-2-enoate

C20H33NO4 — CID 91009589

IUPACmethanol;methyl 2-[4,5-dimethyl-2-[2-methyl-1-(propan-2-ylideneamino)oxypropan-2-yl]cyclohexa-1,4-dien-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)C1=C(C(C)(C)CON=C(C)C)CC(C)=C(C)C1.CO
InChIInChI=1S/C19H29NO3.CH4O/c1-12(2)20-23-11-19(6,7)17-10-14(4)13(3)9-16(17)15(5)18(21)22-8;1-2/h5,9-11H2,1-4,6-8H3;2H,1H3
InChIKeyJCDFKSIUIXVBGD-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.19
Rot. Bonds6

About methanol;methyl 2-[4,5-dimethyl-2-[2-methyl-1-(propan-2-ylideneamino)oxypropan-2-yl]cyclohexa-1,4-dien-1-yl]prop-2-enoate

methanol;methyl 2-[4,5-dimethyl-2-[2-methyl-1-(propan-2-ylideneamino)oxypropan-2-yl]cyclohexa-1,4-dien-1-yl]prop-2-enoate (PubChem CID 91009589) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is methanol;methyl 2-[4,5-dimethyl-2-[2-methyl-1-(propan-2-ylideneamino)oxypropan-2-yl]cyclohexa-1,4-dien-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethanol;methyl 2-[4,5-dimethyl-2-[2-methyl-1-(propan-2-ylideneamino)oxypropan-2-yl]cyclohexa-1,4-dien-1-yl]prop-2-enoate
PubChem CID91009589
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Namemethanol;methyl 2-[4,5-dimethyl-2-[2-methyl-1-(propan-2-ylideneamino)oxypropan-2-yl]cyclohexa-1,4-dien-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)C1=C(C(C)(C)CON=C(C)C)CC(C)=C(C)C1.CO
InChIInChI=1S/C19H29NO3.CH4O/c1-12(2)20-23-11-19(6,7)17-10-14(4)13(3)9-16(17)15(5)18(21)22-8;1-2/h5,9-11H2,1-4,6-8H3;2H,1H3
InChIKeyJCDFKSIUIXVBGD-UHFFFAOYSA-N
XLogP4.19
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methanol;methyl 2-[4,5-dimethyl-2-[2-methyl-1-(propan-2-ylideneamino)oxypropan-2-yl]cyclohexa-1,4-dien-1-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methanol;methyl 2-[4,5-dimethyl-2-(2-phenylsulfanylpropan-2-yl)cyclohexa-1,4-dien-1-yl]prop-2-enoate
CID 91483044
ethane;methanol;methyl 2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)prop-2-enoate
CID 158318840
methyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate
CID 21350017
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59971936
ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172929125
methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59971944
(1Z)-1-(2-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-1-methoxyiminopropan-2-one;tungsten
CID 172981590
methyl 5-hydroxy-2-methylidenehexanoate
CID 57168869
cyclobutene-1,2-dicarboxylic acid;methyl 2-methylprop-2-enoate
CID 88665884
cyclopropanone;methyl 2-methylprop-2-enoate
CID 69017086
2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate
CID 159476721

Frequently Asked Questions

What is the IUPAC name of methanol;methyl 2-[4,5-dimethyl-2-[2-methyl-1-(propan-2-ylideneamino)oxypropan-2-yl]cyclohexa-1,4-dien-1-yl]prop-2-enoate?
The IUPAC name of methanol;methyl 2-[4,5-dimethyl-2-[2-methyl-1-(propan-2-ylideneamino)oxypropan-2-yl]cyclohexa-1,4-dien-1-yl]prop-2-enoate (CID 91009589) is methanol;methyl 2-[4,5-dimethyl-2-[2-methyl-1-(propan-2-ylideneamino)oxypropan-2-yl]cyclohexa-1,4-dien-1-yl]prop-2-enoate.
What is the SMILES notation for methanol;methyl 2-[4,5-dimethyl-2-[2-methyl-1-(propan-2-ylideneamino)oxypropan-2-yl]cyclohexa-1,4-dien-1-yl]prop-2-enoate?
The canonical SMILES for methanol;methyl 2-[4,5-dimethyl-2-[2-methyl-1-(propan-2-ylideneamino)oxypropan-2-yl]cyclohexa-1,4-dien-1-yl]prop-2-enoate is C=C(C(=O)OC)C1=C(C(C)(C)CON=C(C)C)CC(C)=C(C)C1.CO.
What is the InChIKey of methanol;methyl 2-[4,5-dimethyl-2-[2-methyl-1-(propan-2-ylideneamino)oxypropan-2-yl]cyclohexa-1,4-dien-1-yl]prop-2-enoate?
The InChIKey is JCDFKSIUIXVBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3.CH4O/c1-12(2)20-23-11-19(6,7)17-10-14(4)13(3)9-16(17)15(5)18(21)22-8;1-2/h5,9-11H2,1-4,6-8H3;2H,1H3.
What are the key properties of methanol;methyl 2-[4,5-dimethyl-2-[2-methyl-1-(propan-2-ylideneamino)oxypropan-2-yl]cyclohexa-1,4-dien-1-yl]prop-2-enoate?
methanol;methyl 2-[4,5-dimethyl-2-[2-methyl-1-(propan-2-ylideneamino)oxypropan-2-yl]cyclohexa-1,4-dien-1-yl]prop-2-enoate has a molecular weight of 351.49 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl 2-[4,5-dimethyl-2-[2-methyl-1-(propan-2-ylideneamino)oxypropan-2-yl]cyclohexa-1,4-dien-1-yl]prop-2-enoate is sourced from PubChem (CID 91009589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).