3-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethylsulfanyl]propanoic acid

C14H28O4S — CID 155228839

IUPAC3-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethylsulfanyl]propanoic acid
SMILESCC(C)(C)OCCC(C)(C)OCCSCCC(=O)O
InChIInChI=1S/C14H28O4S/c1-13(2,3)17-8-7-14(4,5)18-9-11-19-10-6-12(15)16/h6-11H2,1-5H3,(H,15,16)
InChIKeyLUNFJWQDTPAPHG-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.19
Rot. Bonds10

About 3-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethylsulfanyl]propanoic acid

3-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethylsulfanyl]propanoic acid (PubChem CID 155228839) has the molecular formula C14H28O4S and a molecular weight of 292.44 g/mol. Its IUPAC name is 3-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethylsulfanyl]propanoic acid
PubChem CID155228839
Molecular FormulaC14H28O4S
Molecular Weight292.44 g/mol
Exact Mass292.17
IUPAC Name3-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethylsulfanyl]propanoic acid
SMILESCC(C)(C)OCCC(C)(C)OCCSCCC(=O)O
InChIInChI=1S/C14H28O4S/c1-13(2,3)17-8-7-14(4,5)18-9-11-19-10-6-12(15)16/h6-11H2,1-5H3,(H,15,16)
InChIKeyLUNFJWQDTPAPHG-UHFFFAOYSA-N
XLogP3.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethylsulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(2-methoxyethoxy)-3-methylbutoxy]-4-methylpentanoic acid
CID 142009252
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502
2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid
CID 112589626
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] hydrogen carbonate
CID 88896989
3-[[3-methyl-3-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanyl]ethylsulfanyl]ethoxy]butyl]amino]propanoic acid
CID 153373378
3-[ethyl-[3-methyl-3-[2-[2-(8-sulfanyloctylsulfanyl)ethylsulfanyl]ethoxy]butyl]amino]propanoic acid
CID 153373372
3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid
CID 166655528
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethanethiol
CID 155178401
3-(3-methoxypropylsulfanyl)propanoic acid
CID 60779029
4-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid
CID 129177449
2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl 2-aminoprop-2-enoate
CID 163636275

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethylsulfanyl]propanoic acid (CID 155228839) is 3-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethylsulfanyl]propanoic acid is CC(C)(C)OCCC(C)(C)OCCSCCC(=O)O.
What is the InChIKey of 3-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethylsulfanyl]propanoic acid?
The InChIKey is LUNFJWQDTPAPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4S/c1-13(2,3)17-8-7-14(4,5)18-9-11-19-10-6-12(15)16/h6-11H2,1-5H3,(H,15,16).
What are the key properties of 3-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethylsulfanyl]propanoic acid?
3-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethylsulfanyl]propanoic acid has a molecular weight of 292.44 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethylsulfanyl]propanoic acid is sourced from PubChem (CID 155228839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).