2-dodecoxy-3,4-dimethylthiophene

C18H32OS — CID 19760689

IUPAC2-dodecoxy-3,4-dimethylthiophene
SMILESCCCCCCCCCCCCOc1scc(C)c1C
InChIInChI=1S/C18H32OS/c1-4-5-6-7-8-9-10-11-12-13-14-19-18-17(3)16(2)15-20-18/h15H,4-14H2,1-3H3
InChIKeyNWFHANWARLKWPZ-UHFFFAOYSA-N
MW296.52 g/mol
LogP6.66
Rot. Bonds12

About 2-dodecoxy-3,4-dimethylthiophene

2-dodecoxy-3,4-dimethylthiophene (PubChem CID 19760689) has the molecular formula C18H32OS and a molecular weight of 296.52 g/mol. Its IUPAC name is 2-dodecoxy-3,4-dimethylthiophene.

Molecular Properties

Compound Name2-dodecoxy-3,4-dimethylthiophene
PubChem CID19760689
Molecular FormulaC18H32OS
Molecular Weight296.52 g/mol
Exact Mass296.22
IUPAC Name2-dodecoxy-3,4-dimethylthiophene
SMILESCCCCCCCCCCCCOc1scc(C)c1C
InChIInChI=1S/C18H32OS/c1-4-5-6-7-8-9-10-11-12-13-14-19-18-17(3)16(2)15-20-18/h15H,4-14H2,1-3H3
InChIKeyNWFHANWARLKWPZ-UHFFFAOYSA-N
XLogP6.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.52
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-3,4-dimethylthiophene?
The IUPAC name of 2-dodecoxy-3,4-dimethylthiophene (CID 19760689) is 2-dodecoxy-3,4-dimethylthiophene.
What is the SMILES notation for 2-dodecoxy-3,4-dimethylthiophene?
The canonical SMILES for 2-dodecoxy-3,4-dimethylthiophene is CCCCCCCCCCCCOc1scc(C)c1C.
What is the InChIKey of 2-dodecoxy-3,4-dimethylthiophene?
The InChIKey is NWFHANWARLKWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32OS/c1-4-5-6-7-8-9-10-11-12-13-14-19-18-17(3)16(2)15-20-18/h15H,4-14H2,1-3H3.
What are the key properties of 2-dodecoxy-3,4-dimethylthiophene?
2-dodecoxy-3,4-dimethylthiophene has a molecular weight of 296.52 g/mol, XLogP of 6.66, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-3,4-dimethylthiophene is sourced from PubChem (CID 19760689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).