2-dodecoxy-4-methylthiophene

C17H30OS — CID 19779084

IUPAC2-dodecoxy-4-methylthiophene
SMILESCCCCCCCCCCCCOc1cc(C)cs1
InChIInChI=1S/C17H30OS/c1-3-4-5-6-7-8-9-10-11-12-13-18-17-14-16(2)15-19-17/h14-15H,3-13H2,1-2H3
InChIKeyWFSVMTWQZGNFHM-UHFFFAOYSA-N
MW282.49 g/mol
LogP6.36
Rot. Bonds12

About 2-dodecoxy-4-methylthiophene

2-dodecoxy-4-methylthiophene (PubChem CID 19779084) has the molecular formula C17H30OS and a molecular weight of 282.49 g/mol. Its IUPAC name is 2-dodecoxy-4-methylthiophene.

Molecular Properties

Compound Name2-dodecoxy-4-methylthiophene
PubChem CID19779084
Molecular FormulaC17H30OS
Molecular Weight282.49 g/mol
Exact Mass282.20
IUPAC Name2-dodecoxy-4-methylthiophene
SMILESCCCCCCCCCCCCOc1cc(C)cs1
InChIInChI=1S/C17H30OS/c1-3-4-5-6-7-8-9-10-11-12-13-18-17-14-16(2)15-19-17/h14-15H,3-13H2,1-2H3
InChIKeyWFSVMTWQZGNFHM-UHFFFAOYSA-N
XLogP6.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.49
LogP ≤ 56.36
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-4-methylthiophene?
The IUPAC name of 2-dodecoxy-4-methylthiophene (CID 19779084) is 2-dodecoxy-4-methylthiophene.
What is the SMILES notation for 2-dodecoxy-4-methylthiophene?
The canonical SMILES for 2-dodecoxy-4-methylthiophene is CCCCCCCCCCCCOc1cc(C)cs1.
What is the InChIKey of 2-dodecoxy-4-methylthiophene?
The InChIKey is WFSVMTWQZGNFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30OS/c1-3-4-5-6-7-8-9-10-11-12-13-18-17-14-16(2)15-19-17/h14-15H,3-13H2,1-2H3.
What are the key properties of 2-dodecoxy-4-methylthiophene?
2-dodecoxy-4-methylthiophene has a molecular weight of 282.49 g/mol, XLogP of 6.36, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-4-methylthiophene is sourced from PubChem (CID 19779084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).