3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylthiophene

C13H16S — CID 131982212

IUPAC3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylthiophene
SMILESC=C/C=C\C(=C/C)c1cc(C)sc1C
InChIInChI=1S/C13H16S/c1-5-7-8-12(6-2)13-9-10(3)14-11(13)4/h5-9H,1H2,2-4H3/b8-7-,12-6+
InChIKeyMIWYQHBLVMWOBB-HRZQEMGZSA-N
MW204.34 g/mol
LogP4.51
Rot. Bonds3

About 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylthiophene

3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylthiophene (PubChem CID 131982212) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylthiophene
PubChem CID131982212
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylthiophene
SMILESC=C/C=C\C(=C/C)c1cc(C)sc1C
InChIInChI=1S/C13H16S/c1-5-7-8-12(6-2)13-9-10(3)14-11(13)4/h5-9H,1H2,2-4H3/b8-7-,12-6+
InChIKeyMIWYQHBLVMWOBB-HRZQEMGZSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylthiophene?
The IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylthiophene (CID 131982212) is 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylthiophene.
What is the SMILES notation for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylthiophene?
The canonical SMILES for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylthiophene is C=C/C=C\C(=C/C)c1cc(C)sc1C.
What is the InChIKey of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylthiophene?
The InChIKey is MIWYQHBLVMWOBB-HRZQEMGZSA-N. The full InChI is InChI=1S/C13H16S/c1-5-7-8-12(6-2)13-9-10(3)14-11(13)4/h5-9H,1H2,2-4H3/b8-7-,12-6+.
What are the key properties of 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylthiophene?
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylthiophene has a molecular weight of 204.34 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,5-dimethylthiophene is sourced from PubChem (CID 131982212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).