methyl (3E,5E,7E,9E,11E)-12-thiophen-3-yldodeca-3,5,7,9,11-pentaenoate

C17H18O2S — CID 19020191

IUPACmethyl (3E,5E,7E,9E,11E)-12-thiophen-3-yldodeca-3,5,7,9,11-pentaenoate
SMILESCOC(=O)C/C=C/C=C/C=C/C=C/C=C/c1ccsc1
InChIInChI=1S/C17H18O2S/c1-19-17(18)12-10-8-6-4-2-3-5-7-9-11-16-13-14-20-15-16/h2-11,13-15H,12H2,1H3/b3-2+,6-4+,7-5+,10-8+,11-9+
InChIKeyZAQBXQLAVPPRJD-JBVPIKLJSA-N
MW286.40 g/mol
LogP4.55
Rot. Bonds7

About methyl (3E,5E,7E,9E,11E)-12-thiophen-3-yldodeca-3,5,7,9,11-pentaenoate

methyl (3E,5E,7E,9E,11E)-12-thiophen-3-yldodeca-3,5,7,9,11-pentaenoate (PubChem CID 19020191) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is methyl (3E,5E,7E,9E,11E)-12-thiophen-3-yldodeca-3,5,7,9,11-pentaenoate.

Molecular Properties

Compound Namemethyl (3E,5E,7E,9E,11E)-12-thiophen-3-yldodeca-3,5,7,9,11-pentaenoate
PubChem CID19020191
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Namemethyl (3E,5E,7E,9E,11E)-12-thiophen-3-yldodeca-3,5,7,9,11-pentaenoate
SMILESCOC(=O)C/C=C/C=C/C=C/C=C/C=C/c1ccsc1
InChIInChI=1S/C17H18O2S/c1-19-17(18)12-10-8-6-4-2-3-5-7-9-11-16-13-14-20-15-16/h2-11,13-15H,12H2,1H3/b3-2+,6-4+,7-5+,10-8+,11-9+
InChIKeyZAQBXQLAVPPRJD-JBVPIKLJSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (3E,5E,7E,9E,11E)-12-thiophen-3-yldodeca-3,5,7,9,11-pentaenoate with MolForge

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Related Compounds

methyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate
CID 75413211
methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 35026955
(E)-4-thiophen-3-ylbut-3-enoic acid
CID 23369401
N-methyl-3-thiophen-3-ylprop-2-en-1-amine
CID 79347337
methyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate
CID 66772462
3-[(1E)-4-methylpenta-1,4-dienyl]thiophene
CID 18954556
(dimethylamino)methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 122223999
ethyl N-[(E)-2-thiophen-3-ylethenyl]carbamate
CID 11849673
methyl 4-(5-formylthiophen-2-yl)but-3-enoate
CID 170500312
methyl (Z)-4-(5-methylthiophen-2-yl)but-3-enoate
CID 117267850
3-[(E)-but-1-enyl]thiophene
CID 15047169
(E)-N,N-dimethyl-3-thiophen-3-ylprop-2-en-1-amine
CID 20603574

Frequently Asked Questions

What is the IUPAC name of methyl (3E,5E,7E,9E,11E)-12-thiophen-3-yldodeca-3,5,7,9,11-pentaenoate?
The IUPAC name of methyl (3E,5E,7E,9E,11E)-12-thiophen-3-yldodeca-3,5,7,9,11-pentaenoate (CID 19020191) is methyl (3E,5E,7E,9E,11E)-12-thiophen-3-yldodeca-3,5,7,9,11-pentaenoate.
What is the SMILES notation for methyl (3E,5E,7E,9E,11E)-12-thiophen-3-yldodeca-3,5,7,9,11-pentaenoate?
The canonical SMILES for methyl (3E,5E,7E,9E,11E)-12-thiophen-3-yldodeca-3,5,7,9,11-pentaenoate is COC(=O)C/C=C/C=C/C=C/C=C/C=C/c1ccsc1.
What is the InChIKey of methyl (3E,5E,7E,9E,11E)-12-thiophen-3-yldodeca-3,5,7,9,11-pentaenoate?
The InChIKey is ZAQBXQLAVPPRJD-JBVPIKLJSA-N. The full InChI is InChI=1S/C17H18O2S/c1-19-17(18)12-10-8-6-4-2-3-5-7-9-11-16-13-14-20-15-16/h2-11,13-15H,12H2,1H3/b3-2+,6-4+,7-5+,10-8+,11-9+.
What are the key properties of methyl (3E,5E,7E,9E,11E)-12-thiophen-3-yldodeca-3,5,7,9,11-pentaenoate?
methyl (3E,5E,7E,9E,11E)-12-thiophen-3-yldodeca-3,5,7,9,11-pentaenoate has a molecular weight of 286.40 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E,5E,7E,9E,11E)-12-thiophen-3-yldodeca-3,5,7,9,11-pentaenoate is sourced from PubChem (CID 19020191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).