ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate

C20H26O2S — CID 131710955

IUPACethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)C=C(C)/C=C/C=C(C)C=Cc1sc(C)c(C)c1C
InChIInChI=1S/C20H26O2S/c1-7-22-20(21)13-15(3)10-8-9-14(2)11-12-19-17(5)16(4)18(6)23-19/h8-13H,7H2,1-6H3/b10-8+,12-11?,14-9?,15-13?
InChIKeyCJIGKFRYLBZUPU-ZNZUKJCWSA-N
MW330.49 g/mol
LogP5.70
Rot. Bonds6

About ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate

ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate (PubChem CID 131710955) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate
PubChem CID131710955
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Nameethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)C=C(C)/C=C/C=C(C)C=Cc1sc(C)c(C)c1C
InChIInChI=1S/C20H26O2S/c1-7-22-20(21)13-15(3)10-8-9-14(2)11-12-19-17(5)16(4)18(6)23-19/h8-13H,7H2,1-6H3/b10-8+,12-11?,14-9?,15-13?
InChIKeyCJIGKFRYLBZUPU-ZNZUKJCWSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 55.70
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'}

Analyze ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (8Z)-3,7-dimethyl-9-(3,4,5-tribromothiophen-2-yl)nona-2,4,6,8-tetraenoate
CID 173437973
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate
CID 12875239
ethyl 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54306850
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-(2,3,3-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10853756
ethyl 3,7-dimethyl-9-(2,3,6-trimethyl-4-prop-2-enoxyphenyl)nona-2,4,6,8-tetraenoate
CID 54464117
ethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate
CID 13368540
ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate
CID 135037044
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trichloro-4-methoxyphenyl)nona-2,4,6,8-tetraenoate
CID 6507142
ethyl (2E,4E,6Z,8E)-9-(4,5-dideuterio-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 10088042
ethyl 3-methyl-8-oxoocta-2,4,6-trienoate
CID 54250234
ethyl (2E,4E,6E,8E)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 14676428

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate (CID 131710955) is ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate is CCOC(=O)C=C(C)/C=C/C=C(C)C=Cc1sc(C)c(C)c1C.
What is the InChIKey of ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is CJIGKFRYLBZUPU-ZNZUKJCWSA-N. The full InChI is InChI=1S/C20H26O2S/c1-7-22-20(21)13-15(3)10-8-9-14(2)11-12-19-17(5)16(4)18(6)23-19/h8-13H,7H2,1-6H3/b10-8+,12-11?,14-9?,15-13?.
What are the key properties of ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate?
ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 330.49 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 131710955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).