3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid

C14H28O6S — CID 104565641

IUPAC3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid
SMILESCCCCOCCOCCOCCS(=O)CC(C)C(=O)O
InChIInChI=1S/C14H28O6S/c1-3-4-5-18-6-7-19-8-9-20-10-11-21(17)12-13(2)14(15)16/h13H,3-12H2,1-2H3,(H,15,16)
InChIKeyPVGZGBBEGVBPKJ-UHFFFAOYSA-N
MW324.44 g/mol
LogP1.31
Rot. Bonds15

About 3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid

3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid (PubChem CID 104565641) has the molecular formula C14H28O6S and a molecular weight of 324.44 g/mol. Its IUPAC name is 3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid
PubChem CID104565641
Molecular FormulaC14H28O6S
Molecular Weight324.44 g/mol
Exact Mass324.16
IUPAC Name3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid
SMILESCCCCOCCOCCOCCS(=O)CC(C)C(=O)O
InChIInChI=1S/C14H28O6S/c1-3-4-5-18-6-7-19-8-9-20-10-11-21(17)12-13(2)14(15)16/h13H,3-12H2,1-2H3,(H,15,16)
InChIKeyPVGZGBBEGVBPKJ-UHFFFAOYSA-N
XLogP1.31
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid
CID 114000133
3-(2-butoxyethoxy)-2-methylpropanoic acid
CID 43537971
2-(2-butoxyethylsulfinyl)acetic acid
CID 61483654
1-[2-(2-dodecoxyethylsulfinyl)ethoxy]dodecane
CID 14172770
3-(2-butoxyethylamino)-2-methylpropanoic acid
CID 61171284
(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
CID 107775540
4-(2-butoxyethoxy)-2-(propan-2-ylamino)butanoic acid
CID 63041335
acetic acid;1-butoxybutane
CID 22256220
2-methyl-3-(2-methylpentylsulfinyl)propanoic acid
CID 64915156
2-(2-butoxyethylsulfinyl)-2-methylpropanoic acid
CID 81229453
2-amino-4-[2-(2-butoxyethoxy)ethoxy]butanoic acid
CID 104563512
2-amino-4-(2-butoxyethoxy)butanoic acid
CID 63040016

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid (CID 104565641) is 3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid is CCCCOCCOCCOCCS(=O)CC(C)C(=O)O.
What is the InChIKey of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid?
The InChIKey is PVGZGBBEGVBPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O6S/c1-3-4-5-18-6-7-19-8-9-20-10-11-21(17)12-13(2)14(15)16/h13H,3-12H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid?
3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid has a molecular weight of 324.44 g/mol, XLogP of 1.31, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid is sourced from PubChem (CID 104565641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).