(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

C19H20Cl2O3 — CID 6438591

IUPAC(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCOc1cc(Cl)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(Cl)c1C
InChIInChI=1S/C19H20Cl2O3/c1-12(6-5-7-13(2)10-18(22)23)8-9-15-16(20)11-17(24-4)14(3)19(15)21/h5-11H,1-4H3,(H,22,23)/b7-5+,9-8+,12-6+,13-10+
InChIKeyUIYDAJBSZLUITG-AWLPPDDPSA-N
MW367.27 g/mol
LogP5.86
Rot. Bonds6

About (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid (PubChem CID 6438591) has the molecular formula C19H20Cl2O3 and a molecular weight of 367.27 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
PubChem CID6438591
Molecular FormulaC19H20Cl2O3
Molecular Weight367.27 g/mol
Exact Mass366.08
IUPAC Name(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCOc1cc(Cl)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(Cl)c1C
InChIInChI=1S/C19H20Cl2O3/c1-12(6-5-7-13(2)10-18(22)23)8-9-15-16(20)11-17(24-4)14(3)19(15)21/h5-11H,1-4H3,(H,22,23)/b7-5+,9-8+,12-6+,13-10+
InChIKeyUIYDAJBSZLUITG-AWLPPDDPSA-N
XLogP5.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.27
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 162309612
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate
CID 6507142
ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54306850
9-(3-methoxy-2,4,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 54420774
3,7-dimethyl-9-(2,3,6-triethyl-4-methoxyphenyl)nona-2,4,6,8-tetraenoic acid
CID 154445515
7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064
9-(2,6-dichloro-4-methoxy-3-methylphenyl)-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenal
CID 54211374
3,7-dimethyl-9-(2,3,6-trimethylphenyl)nona-2,4,6,8-tetraenoic acid
CID 54291992
lithium (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 23701574
1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene
CID 163113562
(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-N-ethyl-6-fluoro-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 20536100
propan-2-yl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 23350185

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid (CID 6438591) is (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid is COc1cc(Cl)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(Cl)c1C.
What is the InChIKey of (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The InChIKey is UIYDAJBSZLUITG-AWLPPDDPSA-N. The full InChI is InChI=1S/C19H20Cl2O3/c1-12(6-5-7-13(2)10-18(22)23)8-9-15-16(20)11-17(24-4)14(3)19(15)21/h5-11H,1-4H3,(H,22,23)/b7-5+,9-8+,12-6+,13-10+.
What are the key properties of (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid has a molecular weight of 367.27 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 6438591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).