methyl (E,2Z)-2-(1-methoxy-3-methylbut-2-enylidene)-4,6-dimethyl-5-(2-methylphenyl)iminooct-3-enoate

C24H33NO3 — CID 145355585

IUPACmethyl (E,2Z)-2-(1-methoxy-3-methylbut-2-enylidene)-4,6-dimethyl-5-(2-methylphenyl)iminooct-3-enoate
SMILESCCC(C)C(=N\c1ccccc1C)/C(C)=C/C(C(=O)OC)=C(\C=C(C)C)OC
InChIInChI=1S/C24H33NO3/c1-9-17(4)23(25-21-13-11-10-12-18(21)5)19(6)15-20(24(26)28-8)22(27-7)14-16(2)3/h10-15,17H,9H2,1-8H3/b19-15+,22-20-,25-23+
InChIKeyPSQNYAJMFOQQCA-PNZZVFHXSA-N
MW383.53 g/mol
LogP6.10
Rot. Bonds8

About methyl (E,2Z)-2-(1-methoxy-3-methylbut-2-enylidene)-4,6-dimethyl-5-(2-methylphenyl)iminooct-3-enoate

methyl (E,2Z)-2-(1-methoxy-3-methylbut-2-enylidene)-4,6-dimethyl-5-(2-methylphenyl)iminooct-3-enoate (PubChem CID 145355585) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is methyl (E,2Z)-2-(1-methoxy-3-methylbut-2-enylidene)-4,6-dimethyl-5-(2-methylphenyl)iminooct-3-enoate.

Molecular Properties

Compound Namemethyl (E,2Z)-2-(1-methoxy-3-methylbut-2-enylidene)-4,6-dimethyl-5-(2-methylphenyl)iminooct-3-enoate
PubChem CID145355585
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Namemethyl (E,2Z)-2-(1-methoxy-3-methylbut-2-enylidene)-4,6-dimethyl-5-(2-methylphenyl)iminooct-3-enoate
SMILESCCC(C)C(=N\c1ccccc1C)/C(C)=C/C(C(=O)OC)=C(\C=C(C)C)OC
InChIInChI=1S/C24H33NO3/c1-9-17(4)23(25-21-13-11-10-12-18(21)5)19(6)15-20(24(26)28-8)22(27-7)14-16(2)3/h10-15,17H,9H2,1-8H3/b19-15+,22-20-,25-23+
InChIKeyPSQNYAJMFOQQCA-PNZZVFHXSA-N
XLogP6.10
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.53
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of methyl (E,2Z)-2-(1-methoxy-3-methylbut-2-enylidene)-4,6-dimethyl-5-(2-methylphenyl)iminooct-3-enoate?
The IUPAC name of methyl (E,2Z)-2-(1-methoxy-3-methylbut-2-enylidene)-4,6-dimethyl-5-(2-methylphenyl)iminooct-3-enoate (CID 145355585) is methyl (E,2Z)-2-(1-methoxy-3-methylbut-2-enylidene)-4,6-dimethyl-5-(2-methylphenyl)iminooct-3-enoate.
What is the SMILES notation for methyl (E,2Z)-2-(1-methoxy-3-methylbut-2-enylidene)-4,6-dimethyl-5-(2-methylphenyl)iminooct-3-enoate?
The canonical SMILES for methyl (E,2Z)-2-(1-methoxy-3-methylbut-2-enylidene)-4,6-dimethyl-5-(2-methylphenyl)iminooct-3-enoate is CCC(C)C(=N\c1ccccc1C)/C(C)=C/C(C(=O)OC)=C(\C=C(C)C)OC.
What is the InChIKey of methyl (E,2Z)-2-(1-methoxy-3-methylbut-2-enylidene)-4,6-dimethyl-5-(2-methylphenyl)iminooct-3-enoate?
The InChIKey is PSQNYAJMFOQQCA-PNZZVFHXSA-N. The full InChI is InChI=1S/C24H33NO3/c1-9-17(4)23(25-21-13-11-10-12-18(21)5)19(6)15-20(24(26)28-8)22(27-7)14-16(2)3/h10-15,17H,9H2,1-8H3/b19-15+,22-20-,25-23+.
What are the key properties of methyl (E,2Z)-2-(1-methoxy-3-methylbut-2-enylidene)-4,6-dimethyl-5-(2-methylphenyl)iminooct-3-enoate?
methyl (E,2Z)-2-(1-methoxy-3-methylbut-2-enylidene)-4,6-dimethyl-5-(2-methylphenyl)iminooct-3-enoate has a molecular weight of 383.53 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2Z)-2-(1-methoxy-3-methylbut-2-enylidene)-4,6-dimethyl-5-(2-methylphenyl)iminooct-3-enoate is sourced from PubChem (CID 145355585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).