4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid

C10H18O7S — CID 22463796

IUPAC4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid
SMILESCC(C)CCCOC(=O)C(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C10H18O7S/c1-7(2)4-3-5-17-10(13)8(6-9(11)12)18(14,15)16/h7-8H,3-6H2,1-2H3,(H,11,12)(H,14,15,16)
InChIKeyQQMRBXXAIBLRCR-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.70
Rot. Bonds8

About 4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid

4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid (PubChem CID 22463796) has the molecular formula C10H18O7S and a molecular weight of 282.31 g/mol. Its IUPAC name is 4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid.

Molecular Properties

Compound Name4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid
PubChem CID22463796
Molecular FormulaC10H18O7S
Molecular Weight282.31 g/mol
Exact Mass282.08
IUPAC Name4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid
SMILESCC(C)CCCOC(=O)C(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C10H18O7S/c1-7(2)4-3-5-17-10(13)8(6-9(11)12)18(14,15)16/h7-8H,3-6H2,1-2H3,(H,11,12)(H,14,15,16)
InChIKeyQQMRBXXAIBLRCR-UHFFFAOYSA-N
XLogP0.70
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 158742503
CID 158742503
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid
CID 174803193
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 173345327
CID 172702360
CID 172702360
disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid
CID 174741661
2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid
CID 175338584
4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611369
4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid
CID 161124687

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid?
The IUPAC name of 4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid (CID 22463796) is 4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid.
What is the SMILES notation for 4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid?
The canonical SMILES for 4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid is CC(C)CCCOC(=O)C(CC(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid?
The InChIKey is QQMRBXXAIBLRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O7S/c1-7(2)4-3-5-17-10(13)8(6-9(11)12)18(14,15)16/h7-8H,3-6H2,1-2H3,(H,11,12)(H,14,15,16).
What are the key properties of 4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid?
4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid has a molecular weight of 282.31 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid is sourced from PubChem (CID 22463796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).