3-(2,4-dimethylpentoxy)-3-oxopropane-1-sulfonic acid

C10H20O5S — CID 166989431

IUPAC3-(2,4-dimethylpentoxy)-3-oxopropane-1-sulfonic acid
SMILESCC(C)CC(C)COC(=O)CCS(=O)(=O)O
InChIInChI=1S/C10H20O5S/c1-8(2)6-9(3)7-15-10(11)4-5-16(12,13)14/h8-9H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyCVPICPIQLIGDNL-UHFFFAOYSA-N
MW252.33 g/mol
LogP1.49
Rot. Bonds7

About 3-(2,4-dimethylpentoxy)-3-oxopropane-1-sulfonic acid

3-(2,4-dimethylpentoxy)-3-oxopropane-1-sulfonic acid (PubChem CID 166989431) has the molecular formula C10H20O5S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-(2,4-dimethylpentoxy)-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,4-dimethylpentoxy)-3-oxopropane-1-sulfonic acid
PubChem CID166989431
Molecular FormulaC10H20O5S
Molecular Weight252.33 g/mol
Exact Mass252.10
IUPAC Name3-(2,4-dimethylpentoxy)-3-oxopropane-1-sulfonic acid
SMILESCC(C)CC(C)COC(=O)CCS(=O)(=O)O
InChIInChI=1S/C10H20O5S/c1-8(2)6-9(3)7-15-10(11)4-5-16(12,13)14/h8-9H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyCVPICPIQLIGDNL-UHFFFAOYSA-N
XLogP1.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.49
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

4,6-dimethylheptane-1-sulfonic acid
CID 90030626
bis(3-hydroxy-2-methylpropyl) butanedioate
CID 58942758
bis(2,5-dimethylhexyl) hexanedioate
CID 155755253
2,4-dimethylpentyl 2-[(2-hydroxyacetyl)amino]acetate
CID 129308235
2-(10-methylundecanoyloxy)ethanesulfonic acid
CID 160680621
2,3-dihydroxypropyl 6,8-dimethylnonanoate
CID 123238077
(3S)-3-amino-5-methylhexane-1-sulfonic acid
CID 58052699
2,4-dimethylpentyl 2-methylidenebutanoate
CID 156770832
4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid
CID 54038646
2,7-dimethyloctyl butanoate
CID 3024201
4-ethoxy-4-oxobutane-1-sulfonic acid
CID 87764562
(2S)-3-acetyloxy-2-methylpropane-1-sulfonic acid
CID 10241774

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpentoxy)-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-(2,4-dimethylpentoxy)-3-oxopropane-1-sulfonic acid (CID 166989431) is 3-(2,4-dimethylpentoxy)-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-(2,4-dimethylpentoxy)-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-(2,4-dimethylpentoxy)-3-oxopropane-1-sulfonic acid is CC(C)CC(C)COC(=O)CCS(=O)(=O)O.
What is the InChIKey of 3-(2,4-dimethylpentoxy)-3-oxopropane-1-sulfonic acid?
The InChIKey is CVPICPIQLIGDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5S/c1-8(2)6-9(3)7-15-10(11)4-5-16(12,13)14/h8-9H,4-7H2,1-3H3,(H,12,13,14).
What are the key properties of 3-(2,4-dimethylpentoxy)-3-oxopropane-1-sulfonic acid?
3-(2,4-dimethylpentoxy)-3-oxopropane-1-sulfonic acid has a molecular weight of 252.33 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpentoxy)-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 166989431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).