4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid

C9H18O3S — CID 114989365

IUPAC4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid
SMILESCOC(C)(C)CC(C)(SC)C(=O)O
InChIInChI=1S/C9H18O3S/c1-8(2,12-4)6-9(3,13-5)7(10)11/h6H2,1-5H3,(H,10,11)
InChIKeyPTEYXYGGEXSIHS-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.01
Rot. Bonds5

About 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid

4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid (PubChem CID 114989365) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid.

Molecular Properties

Compound Name4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid
PubChem CID114989365
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid
SMILESCOC(C)(C)CC(C)(SC)C(=O)O
InChIInChI=1S/C9H18O3S/c1-8(2,12-4)6-9(3,13-5)7(10)11/h6H2,1-5H3,(H,10,11)
InChIKeyPTEYXYGGEXSIHS-UHFFFAOYSA-N
XLogP2.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-2,4-dimethyl-2-propoxypentanoic acid
CID 114989299
2-[ethyl(formyl)amino]-4-methoxy-2,4-dimethylpentanoic acid
CID 63689061
4-methoxy-2,4-dimethyl-2-morpholin-4-ylpentanoic acid
CID 43803216
2-hydroxy-3-(3-methoxy-3-methylbutoxy)-2-methylpropanoic acid
CID 106664715
methoxymethanetricarboxylic acid
CID 18424768
acetic acid;(3-methoxy-3-methylbutyl) acetate
CID 162329695
2-(dimethylamino)-4-methoxy-4-methylpentanoic acid
CID 106676156
5-(3-methoxy-3-methylbutoxy)-2,2-dimethylpentanoic acid
CID 106668336
2-[ethyl-(4-methoxy-4-methylpentan-2-yl)amino]-2-methylpropanoic acid
CID 65061573
2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 103032609
2,5-dimethoxy-2,5-dimethylhexane
CID 552009
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;methoxymethane
CID 87556675

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid?
The IUPAC name of 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid (CID 114989365) is 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid.
What is the SMILES notation for 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid?
The canonical SMILES for 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid is COC(C)(C)CC(C)(SC)C(=O)O.
What is the InChIKey of 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid?
The InChIKey is PTEYXYGGEXSIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-8(2,12-4)6-9(3,13-5)7(10)11/h6H2,1-5H3,(H,10,11).
What are the key properties of 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid?
4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid has a molecular weight of 206.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid is sourced from PubChem (CID 114989365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).