2-acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]butanoic acid

C18H24O5S — CID 70437172

IUPAC2-acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]butanoic acid
SMILESCC(=O)C(C(=O)O)C(C)c1ccc(SCC2COC(C)(C)O2)cc1
InChIInChI=1S/C18H24O5S/c1-11(16(12(2)19)17(20)21)13-5-7-15(8-6-13)24-10-14-9-22-18(3,4)23-14/h5-8,11,14,16H,9-10H2,1-4H3,(H,20,21)
InChIKeyMPIOUCBVCXWAER-UHFFFAOYSA-N
MW352.45 g/mol
LogP3.32
Rot. Bonds7

About 2-acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]butanoic acid

2-acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]butanoic acid (PubChem CID 70437172) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]butanoic acid
PubChem CID70437172
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name2-acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]butanoic acid
SMILESCC(=O)C(C(=O)O)C(C)c1ccc(SCC2COC(C)(C)O2)cc1
InChIInChI=1S/C18H24O5S/c1-11(16(12(2)19)17(20)21)13-5-7-15(8-6-13)24-10-14-9-22-18(3,4)23-14/h5-8,11,14,16H,9-10H2,1-4H3,(H,20,21)
InChIKeyMPIOUCBVCXWAER-UHFFFAOYSA-N
XLogP3.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]butanoic acid?
The IUPAC name of 2-acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]butanoic acid (CID 70437172) is 2-acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]butanoic acid.
What is the SMILES notation for 2-acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]butanoic acid?
The canonical SMILES for 2-acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]butanoic acid is CC(=O)C(C(=O)O)C(C)c1ccc(SCC2COC(C)(C)O2)cc1.
What is the InChIKey of 2-acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]butanoic acid?
The InChIKey is MPIOUCBVCXWAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5S/c1-11(16(12(2)19)17(20)21)13-5-7-15(8-6-13)24-10-14-9-22-18(3,4)23-14/h5-8,11,14,16H,9-10H2,1-4H3,(H,20,21).
What are the key properties of 2-acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]butanoic acid?
2-acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]butanoic acid has a molecular weight of 352.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]butanoic acid is sourced from PubChem (CID 70437172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).