7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid

C17H34O5S — CID 167636038

IUPAC7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid
SMILESCCC(C)(CC)C(=O)OCCC(C)(C)CCC(C)(C)S(=O)(=O)O
InChIInChI=1S/C17H34O5S/c1-8-17(7,9-2)14(18)22-13-12-15(3,4)10-11-16(5,6)23(19,20)21/h8-13H2,1-7H3,(H,19,20,21)
InChIKeyOMHLDAZZYMBAEN-UHFFFAOYSA-N
MW350.52 g/mol
LogP4.22
Rot. Bonds10

About 7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid

7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid (PubChem CID 167636038) has the molecular formula C17H34O5S and a molecular weight of 350.52 g/mol. Its IUPAC name is 7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid.

Molecular Properties

Compound Name7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid
PubChem CID167636038
Molecular FormulaC17H34O5S
Molecular Weight350.52 g/mol
Exact Mass350.21
IUPAC Name7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid
SMILESCCC(C)(CC)C(=O)OCCC(C)(C)CCC(C)(C)S(=O)(=O)O
InChIInChI=1S/C17H34O5S/c1-8-17(7,9-2)14(18)22-13-12-15(3,4)10-11-16(5,6)23(19,20)21/h8-13H2,1-7H3,(H,19,20,21)
InChIKeyOMHLDAZZYMBAEN-UHFFFAOYSA-N
XLogP4.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
(3-methoxy-3-methylbutyl) 2-(aminomethyl)-2-methylbutanoate
CID 106665977
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
dipropyl 2-ethyl-2-methylbutanedioate
CID 57222519
3,3-dimethylpentyl 2-methylprop-2-enoate
CID 20670454
2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 90223739
3,3-dimethylhexyl 2-methylprop-2-enoate
CID 59157270
3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate
CID 146204225
2-methyl-4-[2-[3-methyl-3-(trihydroxy-λ4-sulfanyl)butoxy]ethoxy]butane-2-sulfonic acid
CID 21303567
octadecyl 2-(hydroxymethyl)-2-methylbutanoate
CID 58709243
1,1,2,2-tetrafluoro-2-[2-[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethoxy]ethanesulfonic acid
CID 155203543

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid?
The IUPAC name of 7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid (CID 167636038) is 7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid.
What is the SMILES notation for 7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid?
The canonical SMILES for 7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid is CCC(C)(CC)C(=O)OCCC(C)(C)CCC(C)(C)S(=O)(=O)O.
What is the InChIKey of 7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid?
The InChIKey is OMHLDAZZYMBAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O5S/c1-8-17(7,9-2)14(18)22-13-12-15(3,4)10-11-16(5,6)23(19,20)21/h8-13H2,1-7H3,(H,19,20,21).
What are the key properties of 7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid?
7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid has a molecular weight of 350.52 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethyl-2-methylbutanoyl)oxy-2,5,5-trimethylheptane-2-sulfonic acid is sourced from PubChem (CID 167636038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).