ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate

C20H21Cl3O3 — CID 6507142

IUPACethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(Cl)cc(OC)c(Cl)c1Cl
InChIInChI=1S/C20H21Cl3O3/c1-5-26-18(24)11-14(3)8-6-7-13(2)9-10-15-16(21)12-17(25-4)20(23)19(15)22/h6-12H,5H2,1-4H3/b8-6+,10-9+,13-7+,14-11+
InChIKeyWLZGIVUPQBDVDU-OFCLTBKTSA-N
MW415.74 g/mol
LogP6.68
Rot. Bonds7

About ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate

ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate (PubChem CID 6507142) has the molecular formula C20H21Cl3O3 and a molecular weight of 415.74 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate
PubChem CID6507142
Molecular FormulaC20H21Cl3O3
Molecular Weight415.74 g/mol
Exact Mass414.06
IUPAC Nameethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(Cl)cc(OC)c(Cl)c1Cl
InChIInChI=1S/C20H21Cl3O3/c1-5-26-18(24)11-14(3)8-6-7-13(2)9-10-15-16(21)12-17(25-4)20(23)19(15)22/h6-12H,5H2,1-4H3/b8-6+,10-9+,13-7+,14-11+
InChIKeyWLZGIVUPQBDVDU-OFCLTBKTSA-N
XLogP6.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.74
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 162309612
ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54306850
(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6438591
ethyl 3,7-dimethyl-9-(2,3,6-trimethyl-4-prop-2-enoxyphenyl)nona-2,4,6,8-tetraenoate
CID 54464117
ethyl 9-(2-chloro-4-methoxy-3,6-dimethylphenyl)-4-fluoro-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54111785
ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate
CID 54392355
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate
CID 12875239
3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid
CID 154445515
3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 173444053
ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate
CID 131710955
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate (CID 6507142) is ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate is CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(Cl)cc(OC)c(Cl)c1Cl.
What is the InChIKey of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate?
The InChIKey is WLZGIVUPQBDVDU-OFCLTBKTSA-N. The full InChI is InChI=1S/C20H21Cl3O3/c1-5-26-18(24)11-14(3)8-6-7-13(2)9-10-15-16(21)12-17(25-4)20(23)19(15)22/h6-12H,5H2,1-4H3/b8-6+,10-9+,13-7+,14-11+.
What are the key properties of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate?
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate has a molecular weight of 415.74 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 6507142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).