3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate

C12H24O5S — CID 90416146

IUPAC3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate
SMILESCC(C)CCOC(=O)CS(=O)(=O)OCCC(C)C
InChIInChI=1S/C12H24O5S/c1-10(2)5-7-16-12(13)9-18(14,15)17-8-6-11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyGXCIKNHIZZCHPU-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.97
Rot. Bonds9

About 3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate

3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate (PubChem CID 90416146) has the molecular formula C12H24O5S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate.

Molecular Properties

Compound Name3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate
PubChem CID90416146
Molecular FormulaC12H24O5S
Molecular Weight280.39 g/mol
Exact Mass280.13
IUPAC Name3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate
SMILESCC(C)CCOC(=O)CS(=O)(=O)OCCC(C)C
InChIInChI=1S/C12H24O5S/c1-10(2)5-7-16-12(13)9-18(14,15)17-8-6-11(3)4/h10-11H,5-9H2,1-4H3
InChIKeyGXCIKNHIZZCHPU-UHFFFAOYSA-N
XLogP1.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl ethanesulfonate
CID 139845432
CID 172702360
CID 172702360
bis(3-methylbutyl) tetradecanedioate
CID 87116358
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
3-methylbutyl 2-propan-2-yloxyacetate
CID 59502419
3-methylbutyl 2-phenylacetate
CID 7600
barium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane
CID 173237686
ethyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate
CID 91695893
3-methylbutyl 2-(2-methylpropylamino)acetate
CID 63065072
3-methylbutyl acetate;oxophosphanium
CID 159706016
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl 2-[acetyl(methyl)amino]acetate
CID 78863232

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate?
The IUPAC name of 3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate (CID 90416146) is 3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate.
What is the SMILES notation for 3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate?
The canonical SMILES for 3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate is CC(C)CCOC(=O)CS(=O)(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate?
The InChIKey is GXCIKNHIZZCHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5S/c1-10(2)5-7-16-12(13)9-18(14,15)17-8-6-11(3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate?
3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate has a molecular weight of 280.39 g/mol, XLogP of 1.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate is sourced from PubChem (CID 90416146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).