4-methyl-2-(2-prop-2-enylsulfanylacetyl)pentanoic acid

C11H18O3S — CID 88698676

IUPAC4-methyl-2-(2-prop-2-enylsulfanylacetyl)pentanoic acid
SMILESC=CCSCC(=O)C(CC(C)C)C(=O)O
InChIInChI=1S/C11H18O3S/c1-4-5-15-7-10(12)9(11(13)14)6-8(2)3/h4,8-9H,1,5-7H2,2-3H3,(H,13,14)
InChIKeyUFHUXTNLBUJWTF-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.22
Rot. Bonds8

About 4-methyl-2-(2-prop-2-enylsulfanylacetyl)pentanoic acid

4-methyl-2-(2-prop-2-enylsulfanylacetyl)pentanoic acid (PubChem CID 88698676) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is 4-methyl-2-(2-prop-2-enylsulfanylacetyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(2-prop-2-enylsulfanylacetyl)pentanoic acid
PubChem CID88698676
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name4-methyl-2-(2-prop-2-enylsulfanylacetyl)pentanoic acid
SMILESC=CCSCC(=O)C(CC(C)C)C(=O)O
InChIInChI=1S/C11H18O3S/c1-4-5-15-7-10(12)9(11(13)14)6-8(2)3/h4,8-9H,1,5-7H2,2-3H3,(H,13,14)
InChIKeyUFHUXTNLBUJWTF-UHFFFAOYSA-N
XLogP2.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-prop-2-enylsulfanylacetyl)pentanoic acid?
The IUPAC name of 4-methyl-2-(2-prop-2-enylsulfanylacetyl)pentanoic acid (CID 88698676) is 4-methyl-2-(2-prop-2-enylsulfanylacetyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(2-prop-2-enylsulfanylacetyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(2-prop-2-enylsulfanylacetyl)pentanoic acid is C=CCSCC(=O)C(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-(2-prop-2-enylsulfanylacetyl)pentanoic acid?
The InChIKey is UFHUXTNLBUJWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-4-5-15-7-10(12)9(11(13)14)6-8(2)3/h4,8-9H,1,5-7H2,2-3H3,(H,13,14).
What are the key properties of 4-methyl-2-(2-prop-2-enylsulfanylacetyl)pentanoic acid?
4-methyl-2-(2-prop-2-enylsulfanylacetyl)pentanoic acid has a molecular weight of 230.33 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-prop-2-enylsulfanylacetyl)pentanoic acid is sourced from PubChem (CID 88698676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).