methyl (2E,6E,8E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoate

C21H27ClO3 — CID 90671877

IUPACmethyl (2E,6E,8E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(C)/C=C/c1c(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/h8,10-13H,7,9H2,1-6H3/b11-10+,14-8+,15-12+
InChIKeyGQBFXLCEYVHDDR-OWZURYKZSA-N
MW362.90 g/mol
LogP5.82
Rot. Bonds7

About methyl (2E,6E,8E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoate

methyl (2E,6E,8E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoate (PubChem CID 90671877) has the molecular formula C21H27ClO3 and a molecular weight of 362.90 g/mol. Its IUPAC name is methyl (2E,6E,8E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoate.

Molecular Properties

Compound Namemethyl (2E,6E,8E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoate
PubChem CID90671877
Molecular FormulaC21H27ClO3
Molecular Weight362.90 g/mol
Exact Mass362.16
IUPAC Namemethyl (2E,6E,8E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(C)/C=C/c1c(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/h8,10-13H,7,9H2,1-6H3/b11-10+,14-8+,15-12+
InChIKeyGQBFXLCEYVHDDR-OWZURYKZSA-N
XLogP5.82
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 ≤ 55.82
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,6E,8E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoate?
The IUPAC name of methyl (2E,6E,8E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoate (CID 90671877) is methyl (2E,6E,8E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoate.
What is the SMILES notation for methyl (2E,6E,8E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoate?
The canonical SMILES for methyl (2E,6E,8E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoate is COC(=O)/C=C(\C)CC/C=C(C)/C=C/c1c(C)cc(OC)c(Cl)c1C.
What is the InChIKey of methyl (2E,6E,8E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoate?
The InChIKey is GQBFXLCEYVHDDR-OWZURYKZSA-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/h8,10-13H,7,9H2,1-6H3/b11-10+,14-8+,15-12+.
What are the key properties of methyl (2E,6E,8E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoate?
methyl (2E,6E,8E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoate has a molecular weight of 362.90 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E,8E)-9-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3,7-dimethylnona-2,6,8-trienoate is sourced from PubChem (CID 90671877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).