4-(2-decyltetradecyl)-2-methylthiophene

C29H54S — CID 90210661

IUPAC4-(2-decyltetradecyl)-2-methylthiophene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1csc(C)c1
InChIInChI=1S/C29H54S/c1-4-6-8-10-12-14-15-17-19-21-23-28(25-29-24-27(3)30-26-29)22-20-18-16-13-11-9-7-5-2/h24,26,28H,4-23,25H2,1-3H3
InChIKeyLQLRRGXJXJTEMV-UHFFFAOYSA-N
MW434.82 g/mol
LogP11.06
Rot. Bonds22

About 4-(2-decyltetradecyl)-2-methylthiophene

4-(2-decyltetradecyl)-2-methylthiophene (PubChem CID 90210661) has the molecular formula C29H54S and a molecular weight of 434.82 g/mol. Its IUPAC name is 4-(2-decyltetradecyl)-2-methylthiophene.

Molecular Properties

Compound Name4-(2-decyltetradecyl)-2-methylthiophene
PubChem CID90210661
Molecular FormulaC29H54S
Molecular Weight434.82 g/mol
Exact Mass434.39
IUPAC Name4-(2-decyltetradecyl)-2-methylthiophene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1csc(C)c1
InChIInChI=1S/C29H54S/c1-4-6-8-10-12-14-15-17-19-21-23-28(25-29-24-27(3)30-26-29)22-20-18-16-13-11-9-7-5-2/h24,26,28H,4-23,25H2,1-3H3
InChIKeyLQLRRGXJXJTEMV-UHFFFAOYSA-N
XLogP11.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.82
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-(2-decyltetradecyl)-2-methylthiophene?
The IUPAC name of 4-(2-decyltetradecyl)-2-methylthiophene (CID 90210661) is 4-(2-decyltetradecyl)-2-methylthiophene.
What is the SMILES notation for 4-(2-decyltetradecyl)-2-methylthiophene?
The canonical SMILES for 4-(2-decyltetradecyl)-2-methylthiophene is CCCCCCCCCCCCC(CCCCCCCCCC)Cc1csc(C)c1.
What is the InChIKey of 4-(2-decyltetradecyl)-2-methylthiophene?
The InChIKey is LQLRRGXJXJTEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54S/c1-4-6-8-10-12-14-15-17-19-21-23-28(25-29-24-27(3)30-26-29)22-20-18-16-13-11-9-7-5-2/h24,26,28H,4-23,25H2,1-3H3.
What are the key properties of 4-(2-decyltetradecyl)-2-methylthiophene?
4-(2-decyltetradecyl)-2-methylthiophene has a molecular weight of 434.82 g/mol, XLogP of 11.06, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-decyltetradecyl)-2-methylthiophene is sourced from PubChem (CID 90210661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).