methane;6-methoxy-2,5,5-trimethyl-6-oxo-3-(sulfocarbamoyl)hexanoic acid

C15H35NO8S — CID 157250252

IUPACmethane;6-methoxy-2,5,5-trimethyl-6-oxo-3-(sulfocarbamoyl)hexanoic acid
SMILESC.C.C.C.COC(=O)C(C)(C)CC(C(=O)NS(=O)(=O)O)C(C)C(=O)O
InChIInChI=1S/C11H19NO8S.4CH4/c1-6(9(14)15)7(8(13)12-21(17,18)19)5-11(2,3)10(16)20-4;;;;/h6-7H,5H2,1-4H3,(H,12,13)(H,14,15)(H,17,18,19);4*1H4
InChIKeyAWGHQTFVBGCKJV-UHFFFAOYSA-N
MW389.51 g/mol
LogP2.38
Rot. Bonds7

About methane;6-methoxy-2,5,5-trimethyl-6-oxo-3-(sulfocarbamoyl)hexanoic acid

methane;6-methoxy-2,5,5-trimethyl-6-oxo-3-(sulfocarbamoyl)hexanoic acid (PubChem CID 157250252) has the molecular formula C15H35NO8S and a molecular weight of 389.51 g/mol. Its IUPAC name is methane;6-methoxy-2,5,5-trimethyl-6-oxo-3-(sulfocarbamoyl)hexanoic acid.

Molecular Properties

Compound Namemethane;6-methoxy-2,5,5-trimethyl-6-oxo-3-(sulfocarbamoyl)hexanoic acid
PubChem CID157250252
Molecular FormulaC15H35NO8S
Molecular Weight389.51 g/mol
Exact Mass389.21
IUPAC Namemethane;6-methoxy-2,5,5-trimethyl-6-oxo-3-(sulfocarbamoyl)hexanoic acid
SMILESC.C.C.C.COC(=O)C(C)(C)CC(C(=O)NS(=O)(=O)O)C(C)C(=O)O
InChIInChI=1S/C11H19NO8S.4CH4/c1-6(9(14)15)7(8(13)12-21(17,18)19)5-11(2,3)10(16)20-4;;;;/h6-7H,5H2,1-4H3,(H,12,13)(H,14,15)(H,17,18,19);4*1H4
InChIKeyAWGHQTFVBGCKJV-UHFFFAOYSA-N
XLogP2.38
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;6-methoxy-2,5,5-trimethyl-6-oxo-3-(sulfocarbamoyl)hexanoic acid?
The IUPAC name of methane;6-methoxy-2,5,5-trimethyl-6-oxo-3-(sulfocarbamoyl)hexanoic acid (CID 157250252) is methane;6-methoxy-2,5,5-trimethyl-6-oxo-3-(sulfocarbamoyl)hexanoic acid.
What is the SMILES notation for methane;6-methoxy-2,5,5-trimethyl-6-oxo-3-(sulfocarbamoyl)hexanoic acid?
The canonical SMILES for methane;6-methoxy-2,5,5-trimethyl-6-oxo-3-(sulfocarbamoyl)hexanoic acid is C.C.C.C.COC(=O)C(C)(C)CC(C(=O)NS(=O)(=O)O)C(C)C(=O)O.
What is the InChIKey of methane;6-methoxy-2,5,5-trimethyl-6-oxo-3-(sulfocarbamoyl)hexanoic acid?
The InChIKey is AWGHQTFVBGCKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO8S.4CH4/c1-6(9(14)15)7(8(13)12-21(17,18)19)5-11(2,3)10(16)20-4;;;;/h6-7H,5H2,1-4H3,(H,12,13)(H,14,15)(H,17,18,19);4*1H4.
What are the key properties of methane;6-methoxy-2,5,5-trimethyl-6-oxo-3-(sulfocarbamoyl)hexanoic acid?
methane;6-methoxy-2,5,5-trimethyl-6-oxo-3-(sulfocarbamoyl)hexanoic acid has a molecular weight of 389.51 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;6-methoxy-2,5,5-trimethyl-6-oxo-3-(sulfocarbamoyl)hexanoic acid is sourced from PubChem (CID 157250252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).