methyl (2E,4E,6E)-9-[4-(dimethylamino)-2,6-dimethylphenyl]-3,7-dimethylnona-2,4,6-trienoate

C22H31NO2 — CID 88790237

IUPACmethyl (2E,4E,6E)-9-[4-(dimethylamino)-2,6-dimethylphenyl]-3,7-dimethylnona-2,4,6-trienoate
SMILESCOC(=O)/C=C(C)/C=C/C=C(\C)CCc1c(C)cc(N(C)C)cc1C
InChIInChI=1S/C22H31NO2/c1-16(9-8-10-17(2)13-22(24)25-7)11-12-21-18(3)14-20(23(5)6)15-19(21)4/h8-10,13-15H,11-12H2,1-7H3/b10-8+,16-9+,17-13+
InChIKeyYILVHLHLHWMCKW-LJUGQVFKSA-N
MW341.50 g/mol
LogP4.92
Rot. Bonds7

About methyl (2E,4E,6E)-9-[4-(dimethylamino)-2,6-dimethylphenyl]-3,7-dimethylnona-2,4,6-trienoate

methyl (2E,4E,6E)-9-[4-(dimethylamino)-2,6-dimethylphenyl]-3,7-dimethylnona-2,4,6-trienoate (PubChem CID 88790237) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is methyl (2E,4E,6E)-9-[4-(dimethylamino)-2,6-dimethylphenyl]-3,7-dimethylnona-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E)-9-[4-(dimethylamino)-2,6-dimethylphenyl]-3,7-dimethylnona-2,4,6-trienoate
PubChem CID88790237
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Namemethyl (2E,4E,6E)-9-[4-(dimethylamino)-2,6-dimethylphenyl]-3,7-dimethylnona-2,4,6-trienoate
SMILESCOC(=O)/C=C(C)/C=C/C=C(\C)CCc1c(C)cc(N(C)C)cc1C
InChIInChI=1S/C22H31NO2/c1-16(9-8-10-17(2)13-22(24)25-7)11-12-21-18(3)14-20(23(5)6)15-19(21)4/h8-10,13-15H,11-12H2,1-7H3/b10-8+,16-9+,17-13+
InChIKeyYILVHLHLHWMCKW-LJUGQVFKSA-N
XLogP4.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (2E,4E,6E)-9-[4-(dimethylamino)-2,6-dimethylphenyl]-3,7-dimethylnona-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E,6E)-9-[4-(dimethylamino)-2,6-dimethylphenyl]-3,7-dimethylnona-2,4,6-trienoate (CID 88790237) is methyl (2E,4E,6E)-9-[4-(dimethylamino)-2,6-dimethylphenyl]-3,7-dimethylnona-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E,6E)-9-[4-(dimethylamino)-2,6-dimethylphenyl]-3,7-dimethylnona-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E,6E)-9-[4-(dimethylamino)-2,6-dimethylphenyl]-3,7-dimethylnona-2,4,6-trienoate is COC(=O)/C=C(C)/C=C/C=C(\C)CCc1c(C)cc(N(C)C)cc1C.
What is the InChIKey of methyl (2E,4E,6E)-9-[4-(dimethylamino)-2,6-dimethylphenyl]-3,7-dimethylnona-2,4,6-trienoate?
The InChIKey is YILVHLHLHWMCKW-LJUGQVFKSA-N. The full InChI is InChI=1S/C22H31NO2/c1-16(9-8-10-17(2)13-22(24)25-7)11-12-21-18(3)14-20(23(5)6)15-19(21)4/h8-10,13-15H,11-12H2,1-7H3/b10-8+,16-9+,17-13+.
What are the key properties of methyl (2E,4E,6E)-9-[4-(dimethylamino)-2,6-dimethylphenyl]-3,7-dimethylnona-2,4,6-trienoate?
methyl (2E,4E,6E)-9-[4-(dimethylamino)-2,6-dimethylphenyl]-3,7-dimethylnona-2,4,6-trienoate has a molecular weight of 341.50 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E)-9-[4-(dimethylamino)-2,6-dimethylphenyl]-3,7-dimethylnona-2,4,6-trienoate is sourced from PubChem (CID 88790237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).