2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

C27H37NO4 — CID 19866336

IUPAC2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCOc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCCN2CCOCC2)c(C)c1C
InChIInChI=1S/C27H37NO4/c1-20(10-11-25-22(3)19-26(30-6)24(5)23(25)4)8-7-9-21(2)18-27(29)32-17-14-28-12-15-31-16-13-28/h7-11,18-19H,12-17H2,1-6H3/b9-7+,11-10+,20-8+,21-18+
InChIKeyKDKPNCFWMCTMTM-JSUHLWOPSA-N
MW439.60 g/mol
LogP4.96
Rot. Bonds9

About 2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 19866336) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID19866336
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCOc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCCN2CCOCC2)c(C)c1C
InChIInChI=1S/C27H37NO4/c1-20(10-11-25-22(3)19-26(30-6)24(5)23(25)4)8-7-9-21(2)18-27(29)32-17-14-28-12-15-31-16-13-28/h7-11,18-19H,12-17H2,1-6H3/b9-7+,11-10+,20-8+,21-18+
InChIKeyKDKPNCFWMCTMTM-JSUHLWOPSA-N
XLogP4.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064
propan-2-yl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 23350185
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54492726
ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate
CID 54392355
[3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 123445955
ethyl 3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 69299982
bis(2-morpholin-4-ylethyl) but-2-enedioate
CID 69032977
methyl 3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)benzoate
CID 58976806
3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid
CID 154445515
4-[3-[4-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperazin-1-yl]propyl]morpholine
CID 3557196
methyl 2-amino-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]propanoate
CID 170884349
2-morpholin-4-ylethyl 5-amino-2,4-dimethylbenzoate
CID 102706152

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of 2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 19866336) is 2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for 2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for 2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCCN2CCOCC2)c(C)c1C.
What is the InChIKey of 2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is KDKPNCFWMCTMTM-JSUHLWOPSA-N. The full InChI is InChI=1S/C27H37NO4/c1-20(10-11-25-22(3)19-26(30-6)24(5)23(25)4)8-7-9-21(2)18-27(29)32-17-14-28-12-15-31-16-13-28/h7-11,18-19H,12-17H2,1-6H3/b9-7+,11-10+,20-8+,21-18+.
What are the key properties of 2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 439.60 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 19866336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).