4-ethyl-3-(3-methylsulfanylpropyl)octanoic acid

C14H28O2S — CID 91210950

IUPAC4-ethyl-3-(3-methylsulfanylpropyl)octanoic acid
SMILESCCCCC(CC)C(CCCSC)CC(=O)O
InChIInChI=1S/C14H28O2S/c1-4-6-8-12(5-2)13(11-14(15)16)9-7-10-17-3/h12-13H,4-11H2,1-3H3,(H,15,16)
InChIKeyFUYHIWABOJLOKI-UHFFFAOYSA-N
MW260.44 g/mol
LogP4.44
Rot. Bonds11

About 4-ethyl-3-(3-methylsulfanylpropyl)octanoic acid

4-ethyl-3-(3-methylsulfanylpropyl)octanoic acid (PubChem CID 91210950) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is 4-ethyl-3-(3-methylsulfanylpropyl)octanoic acid.

Molecular Properties

Compound Name4-ethyl-3-(3-methylsulfanylpropyl)octanoic acid
PubChem CID91210950
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Name4-ethyl-3-(3-methylsulfanylpropyl)octanoic acid
SMILESCCCCC(CC)C(CCCSC)CC(=O)O
InChIInChI=1S/C14H28O2S/c1-4-6-8-12(5-2)13(11-14(15)16)9-7-10-17-3/h12-13H,4-11H2,1-3H3,(H,15,16)
InChIKeyFUYHIWABOJLOKI-UHFFFAOYSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 54.44
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 4-ethyl-3-(3-methylsulfanylpropyl)octanoic acid?
The IUPAC name of 4-ethyl-3-(3-methylsulfanylpropyl)octanoic acid (CID 91210950) is 4-ethyl-3-(3-methylsulfanylpropyl)octanoic acid.
What is the SMILES notation for 4-ethyl-3-(3-methylsulfanylpropyl)octanoic acid?
The canonical SMILES for 4-ethyl-3-(3-methylsulfanylpropyl)octanoic acid is CCCCC(CC)C(CCCSC)CC(=O)O.
What is the InChIKey of 4-ethyl-3-(3-methylsulfanylpropyl)octanoic acid?
The InChIKey is FUYHIWABOJLOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-4-6-8-12(5-2)13(11-14(15)16)9-7-10-17-3/h12-13H,4-11H2,1-3H3,(H,15,16).
What are the key properties of 4-ethyl-3-(3-methylsulfanylpropyl)octanoic acid?
4-ethyl-3-(3-methylsulfanylpropyl)octanoic acid has a molecular weight of 260.44 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-methylsulfanylpropyl)octanoic acid is sourced from PubChem (CID 91210950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).