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

C17H17Br3O2S — CID 173437973

IUPACethyl (8Z)-3,7-dimethyl-9-(3,4,5-tribromothiophen-2-yl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)C=C(C)C=CC=C(C)/C=C\c1sc(Br)c(Br)c1Br
InChIInChI=1S/C17H17Br3O2S/c1-4-22-14(21)10-12(3)7-5-6-11(2)8-9-13-15(18)16(19)17(20)23-13/h5-10H,4H2,1-3H3/b7-5?,9-8-,11-6?,12-10?
InChIKeyUVWWTADEVQOCLI-GYRDWEQASA-N
MW525.10 g/mol
LogP7.06
Rot. Bonds6

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

ethyl (8Z)-3,7-dimethyl-9-(3,4,5-tribromothiophen-2-yl)nona-2,4,6,8-tetraenoate (PubChem CID 173437973) has the molecular formula C17H17Br3O2S and a molecular weight of 525.10 g/mol. Its IUPAC name is ethyl (8Z)-3,7-dimethyl-9-(3,4,5-tribromothiophen-2-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (8Z)-3,7-dimethyl-9-(3,4,5-tribromothiophen-2-yl)nona-2,4,6,8-tetraenoate
PubChem CID173437973
Molecular FormulaC17H17Br3O2S
Molecular Weight525.10 g/mol
Exact Mass521.85
IUPAC Nameethyl (8Z)-3,7-dimethyl-9-(3,4,5-tribromothiophen-2-yl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)C=C(C)C=CC=C(C)/C=C\c1sc(Br)c(Br)c1Br
InChIInChI=1S/C17H17Br3O2S/c1-4-22-14(21)10-12(3)7-5-6-11(2)8-9-13-15(18)16(19)17(20)23-13/h5-10H,4H2,1-3H3/b7-5?,9-8-,11-6?,12-10?
InChIKeyUVWWTADEVQOCLI-GYRDWEQASA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.10
LogP ≤ 57.06
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 (8Z)-3,7-dimethyl-9-(3,4,5-tribromothiophen-2-yl)nona-2,4,6,8-tetraenoate with MolForge

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Related Compounds

ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate
CID 131710955
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate
CID 12875239
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,3-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10853756
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 9-(6-chloro-4-methoxy-2,3-dimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 54306850
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 (2E,4E)-9-(2,6-dichloro-4-methoxy-3-methylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 162309612
ethyl 3-methyl-8-oxoocta-2,4,6-trienoate
CID 54250234
ethyl 3,7-dimethyl-9-(2,3,6-trimethyl-4-prop-2-enoxyphenyl)nona-2,4,6,8-tetraenoate
CID 54464117
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 (8Z)-3,7-dimethyl-9-(3,4,5-tribromothiophen-2-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (8Z)-3,7-dimethyl-9-(3,4,5-tribromothiophen-2-yl)nona-2,4,6,8-tetraenoate (CID 173437973) is ethyl (8Z)-3,7-dimethyl-9-(3,4,5-tribromothiophen-2-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (8Z)-3,7-dimethyl-9-(3,4,5-tribromothiophen-2-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (8Z)-3,7-dimethyl-9-(3,4,5-tribromothiophen-2-yl)nona-2,4,6,8-tetraenoate is CCOC(=O)C=C(C)C=CC=C(C)/C=C\c1sc(Br)c(Br)c1Br.
What is the InChIKey of ethyl (8Z)-3,7-dimethyl-9-(3,4,5-tribromothiophen-2-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is UVWWTADEVQOCLI-GYRDWEQASA-N. The full InChI is InChI=1S/C17H17Br3O2S/c1-4-22-14(21)10-12(3)7-5-6-11(2)8-9-13-15(18)16(19)17(20)23-13/h5-10H,4H2,1-3H3/b7-5?,9-8-,11-6?,12-10?.
What are the key properties of ethyl (8Z)-3,7-dimethyl-9-(3,4,5-tribromothiophen-2-yl)nona-2,4,6,8-tetraenoate?
ethyl (8Z)-3,7-dimethyl-9-(3,4,5-tribromothiophen-2-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 525.10 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8Z)-3,7-dimethyl-9-(3,4,5-tribromothiophen-2-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 173437973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).