methyl (2E,4E,6E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,4,6-trienoate

C21H27ClO3 — CID 88790543

IUPACmethyl (2E,4E,6E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,4,6-trienoate
SMILESCOC(=O)/C=C(C)/C=C/C=C(\C)CCc1c(C)cc(OC)c(Cl)c1C
InChIInChI=1S/C21H27ClO3/c1-14(8-7-9-15(2)12-20(23)25-6)10-11-18-16(3)13-19(24-5)21(22)17(18)4/h7-9,12-13H,10-11H2,1-6H3/b9-7+,14-8+,15-12+
InChIKeyILNIQGOZTIVCGI-YOLSYARASA-N
MW362.90 g/mol
LogP5.52
Rot. Bonds7

About methyl (2E,4E,6E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,4,6-trienoate

methyl (2E,4E,6E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,4,6-trienoate (PubChem CID 88790543) has the molecular formula C21H27ClO3 and a molecular weight of 362.90 g/mol. Its IUPAC name is methyl (2E,4E,6E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,4,6-trienoate
PubChem CID88790543
Molecular FormulaC21H27ClO3
Molecular Weight362.90 g/mol
Exact Mass362.16
IUPAC Namemethyl (2E,4E,6E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,4,6-trienoate
SMILESCOC(=O)/C=C(C)/C=C/C=C(\C)CCc1c(C)cc(OC)c(Cl)c1C
InChIInChI=1S/C21H27ClO3/c1-14(8-7-9-15(2)12-20(23)25-6)10-11-18-16(3)13-19(24-5)21(22)17(18)4/h7-9,12-13H,10-11H2,1-6H3/b9-7+,14-8+,15-12+
InChIKeyILNIQGOZTIVCGI-YOLSYARASA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.90
LogP ≤ 55.52
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-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E,6E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,4,6-trienoate (CID 88790543) is methyl (2E,4E,6E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E,6E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E,6E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,4,6-trienoate is COC(=O)/C=C(C)/C=C/C=C(\C)CCc1c(C)cc(OC)c(Cl)c1C.
What is the InChIKey of methyl (2E,4E,6E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,4,6-trienoate?
The InChIKey is ILNIQGOZTIVCGI-YOLSYARASA-N. The full InChI is InChI=1S/C21H27ClO3/c1-14(8-7-9-15(2)12-20(23)25-6)10-11-18-16(3)13-19(24-5)21(22)17(18)4/h7-9,12-13H,10-11H2,1-6H3/b9-7+,14-8+,15-12+.
What are the key properties of methyl (2E,4E,6E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,4,6-trienoate?
methyl (2E,4E,6E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,4,6-trienoate has a molecular weight of 362.90 g/mol, XLogP of 5.52, 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-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,4,6-trienoate is sourced from PubChem (CID 88790543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).