6-methyl-3-oxo-4-prop-2-enylsulfanylheptanoic acid

C11H18O3S — CID 88698679

IUPAC6-methyl-3-oxo-4-prop-2-enylsulfanylheptanoic acid
SMILESC=CCSC(CC(C)C)C(=O)CC(=O)O
InChIInChI=1S/C11H18O3S/c1-4-5-15-10(6-8(2)3)9(12)7-11(13)14/h4,8,10H,1,5-7H2,2-3H3,(H,13,14)
InChIKeyUWOBTBJGHNFOKJ-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.36
Rot. Bonds8

About 6-methyl-3-oxo-4-prop-2-enylsulfanylheptanoic acid

6-methyl-3-oxo-4-prop-2-enylsulfanylheptanoic acid (PubChem CID 88698679) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is 6-methyl-3-oxo-4-prop-2-enylsulfanylheptanoic acid.

Molecular Properties

Compound Name6-methyl-3-oxo-4-prop-2-enylsulfanylheptanoic acid
PubChem CID88698679
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name6-methyl-3-oxo-4-prop-2-enylsulfanylheptanoic acid
SMILESC=CCSC(CC(C)C)C(=O)CC(=O)O
InChIInChI=1S/C11H18O3S/c1-4-5-15-10(6-8(2)3)9(12)7-11(13)14/h4,8,10H,1,5-7H2,2-3H3,(H,13,14)
InChIKeyUWOBTBJGHNFOKJ-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 6-methyl-3-oxo-4-prop-2-enylsulfanylheptanoic acid?
The IUPAC name of 6-methyl-3-oxo-4-prop-2-enylsulfanylheptanoic acid (CID 88698679) is 6-methyl-3-oxo-4-prop-2-enylsulfanylheptanoic acid.
What is the SMILES notation for 6-methyl-3-oxo-4-prop-2-enylsulfanylheptanoic acid?
The canonical SMILES for 6-methyl-3-oxo-4-prop-2-enylsulfanylheptanoic acid is C=CCSC(CC(C)C)C(=O)CC(=O)O.
What is the InChIKey of 6-methyl-3-oxo-4-prop-2-enylsulfanylheptanoic acid?
The InChIKey is UWOBTBJGHNFOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-4-5-15-10(6-8(2)3)9(12)7-11(13)14/h4,8,10H,1,5-7H2,2-3H3,(H,13,14).
What are the key properties of 6-methyl-3-oxo-4-prop-2-enylsulfanylheptanoic acid?
6-methyl-3-oxo-4-prop-2-enylsulfanylheptanoic acid has a molecular weight of 230.33 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-oxo-4-prop-2-enylsulfanylheptanoic acid is sourced from PubChem (CID 88698679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).