5-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3,4,5-trimethyl-2-sulfohexanoic acid

C18H29NO8S — CID 118567637

IUPAC5-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3,4,5-trimethyl-2-sulfohexanoic acid
SMILESCCC(C)(COC(C)(C)C(C)C(C)C(C(=O)O)S(=O)(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C18H29NO8S/c1-7-18(6,19-13(20)8-9-14(19)21)10-27-17(4,5)12(3)11(2)15(16(22)23)28(24,25)26/h8-9,11-12,15H,7,10H2,1-6H3,(H,22,23)(H,24,25,26)
InChIKeyCMBPBVXBESSCRJ-UHFFFAOYSA-N
MW419.50 g/mol
LogP1.49
Rot. Bonds10

About 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3,4,5-trimethyl-2-sulfohexanoic acid

5-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3,4,5-trimethyl-2-sulfohexanoic acid (PubChem CID 118567637) has the molecular formula C18H29NO8S and a molecular weight of 419.50 g/mol. Its IUPAC name is 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3,4,5-trimethyl-2-sulfohexanoic acid.

Molecular Properties

Compound Name5-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3,4,5-trimethyl-2-sulfohexanoic acid
PubChem CID118567637
Molecular FormulaC18H29NO8S
Molecular Weight419.50 g/mol
Exact Mass419.16
IUPAC Name5-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3,4,5-trimethyl-2-sulfohexanoic acid
SMILESCCC(C)(COC(C)(C)C(C)C(C)C(C(=O)O)S(=O)(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C18H29NO8S/c1-7-18(6,19-13(20)8-9-14(19)21)10-27-17(4,5)12(3)11(2)15(16(22)23)28(24,25)26/h8-9,11-12,15H,7,10H2,1-6H3,(H,22,23)(H,24,25,26)
InChIKeyCMBPBVXBESSCRJ-UHFFFAOYSA-N
XLogP1.49
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3,4,5-trimethyl-2-sulfohexanoic acid?
The IUPAC name of 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3,4,5-trimethyl-2-sulfohexanoic acid (CID 118567637) is 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3,4,5-trimethyl-2-sulfohexanoic acid.
What is the SMILES notation for 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3,4,5-trimethyl-2-sulfohexanoic acid?
The canonical SMILES for 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3,4,5-trimethyl-2-sulfohexanoic acid is CCC(C)(COC(C)(C)C(C)C(C)C(C(=O)O)S(=O)(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3,4,5-trimethyl-2-sulfohexanoic acid?
The InChIKey is CMBPBVXBESSCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO8S/c1-7-18(6,19-13(20)8-9-14(19)21)10-27-17(4,5)12(3)11(2)15(16(22)23)28(24,25)26/h8-9,11-12,15H,7,10H2,1-6H3,(H,22,23)(H,24,25,26).
What are the key properties of 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3,4,5-trimethyl-2-sulfohexanoic acid?
5-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3,4,5-trimethyl-2-sulfohexanoic acid has a molecular weight of 419.50 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-dioxopyrrol-1-yl)-2-methylbutoxy]-3,4,5-trimethyl-2-sulfohexanoic acid is sourced from PubChem (CID 118567637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).