methyl (2Z,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate

C15H18O4S — CID 5275630

IUPACmethyl (2Z,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate
SMILESCOC(=O)/C=C(OC)/C(C)=C(\C=C\c1cccs1)OC
InChIInChI=1S/C15H18O4S/c1-11(14(18-3)10-15(16)19-4)13(17-2)8-7-12-6-5-9-20-12/h5-10H,1-4H3/b8-7+,13-11+,14-10-
InChIKeyIABNYTFVXLTFTI-MOFNYNIKSA-N
MW294.37 g/mol
LogP3.38
Rot. Bonds6

About methyl (2Z,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate

methyl (2Z,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate (PubChem CID 5275630) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is methyl (2Z,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2Z,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate
PubChem CID5275630
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Namemethyl (2Z,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate
SMILESCOC(=O)/C=C(OC)/C(C)=C(\C=C\c1cccs1)OC
InChIInChI=1S/C15H18O4S/c1-11(14(18-3)10-15(16)19-4)13(17-2)8-7-12-6-5-9-20-12/h5-10H,1-4H3/b8-7+,13-11+,14-10-
InChIKeyIABNYTFVXLTFTI-MOFNYNIKSA-N
XLogP3.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (2Z,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate?
The IUPAC name of methyl (2Z,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate (CID 5275630) is methyl (2Z,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2Z,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate?
The canonical SMILES for methyl (2Z,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate is COC(=O)/C=C(OC)/C(C)=C(\C=C\c1cccs1)OC.
What is the InChIKey of methyl (2Z,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate?
The InChIKey is IABNYTFVXLTFTI-MOFNYNIKSA-N. The full InChI is InChI=1S/C15H18O4S/c1-11(14(18-3)10-15(16)19-4)13(17-2)8-7-12-6-5-9-20-12/h5-10H,1-4H3/b8-7+,13-11+,14-10-.
What are the key properties of methyl (2Z,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate?
methyl (2Z,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate has a molecular weight of 294.37 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate is sourced from PubChem (CID 5275630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).