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

C18H22O2S — CID 12875239

IUPACethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1ccc(C)s1
InChIInChI=1S/C18H22O2S/c1-5-20-18(19)13-15(3)8-6-7-14(2)9-11-17-12-10-16(4)21-17/h6-13H,5H2,1-4H3/b8-6+,11-9+,14-7+,15-13+
InChIKeyHFGOCANPUWDPFK-BJFGXJFTSA-N
MW302.44 g/mol
LogP5.08
Rot. Bonds6

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

ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate (PubChem CID 12875239) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate
PubChem CID12875239
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Nameethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1ccc(C)s1
InChIInChI=1S/C18H22O2S/c1-5-20-18(19)13-15(3)8-6-7-14(2)9-11-17-12-10-16(4)21-17/h6-13H,5H2,1-4H3/b8-6+,11-9+,14-7+,15-13+
InChIKeyHFGOCANPUWDPFK-BJFGXJFTSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.44
LogP ≤ 55.08
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 (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate
CID 131710955
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)-9-(5-hydroxy-2-nonoxyphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 14676428
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)-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 3,7-dimethyl-9-[2-nonoxy-6-(trifluoromethyl)phenyl]nona-2,4,6,8-tetraenoate
CID 54300661
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate (CID 12875239) is ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate is CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1ccc(C)s1.
What is the InChIKey of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is HFGOCANPUWDPFK-BJFGXJFTSA-N. The full InChI is InChI=1S/C18H22O2S/c1-5-20-18(19)13-15(3)8-6-7-14(2)9-11-17-12-10-16(4)21-17/h6-13H,5H2,1-4H3/b8-6+,11-9+,14-7+,15-13+.
What are the key properties of ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate?
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 302.44 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 12875239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).