2-methyl-6-thiophen-2-ylhexanoic acid

C11H16O2S — CID 10632342

IUPAC2-methyl-6-thiophen-2-ylhexanoic acid
SMILESCC(CCCCc1cccs1)C(=O)O
InChIInChI=1S/C11H16O2S/c1-9(11(12)13)5-2-3-6-10-7-4-8-14-10/h4,7-9H,2-3,5-6H2,1H3,(H,12,13)
InChIKeyCJIFQBOAOPDPNA-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.18
Rot. Bonds6

About 2-methyl-6-thiophen-2-ylhexanoic acid

2-methyl-6-thiophen-2-ylhexanoic acid (PubChem CID 10632342) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-methyl-6-thiophen-2-ylhexanoic acid.

Molecular Properties

Compound Name2-methyl-6-thiophen-2-ylhexanoic acid
PubChem CID10632342
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name2-methyl-6-thiophen-2-ylhexanoic acid
SMILESCC(CCCCc1cccs1)C(=O)O
InChIInChI=1S/C11H16O2S/c1-9(11(12)13)5-2-3-6-10-7-4-8-14-10/h4,7-9H,2-3,5-6H2,1H3,(H,12,13)
InChIKeyCJIFQBOAOPDPNA-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
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-methyl-6-thiophen-2-ylhexanoic acid?
The IUPAC name of 2-methyl-6-thiophen-2-ylhexanoic acid (CID 10632342) is 2-methyl-6-thiophen-2-ylhexanoic acid.
What is the SMILES notation for 2-methyl-6-thiophen-2-ylhexanoic acid?
The canonical SMILES for 2-methyl-6-thiophen-2-ylhexanoic acid is CC(CCCCc1cccs1)C(=O)O.
What is the InChIKey of 2-methyl-6-thiophen-2-ylhexanoic acid?
The InChIKey is CJIFQBOAOPDPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-9(11(12)13)5-2-3-6-10-7-4-8-14-10/h4,7-9H,2-3,5-6H2,1H3,(H,12,13).
What are the key properties of 2-methyl-6-thiophen-2-ylhexanoic acid?
2-methyl-6-thiophen-2-ylhexanoic acid has a molecular weight of 212.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-thiophen-2-ylhexanoic acid is sourced from PubChem (CID 10632342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).