2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid

C31H51NO8S — CID 89185610

IUPAC2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid
SMILESCC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OC(CCCCCC(=O)Nc1ccccc1S(=O)(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C31H51NO8S/c1-21(39-29(5,6)7)26(34)30(8,9)31(10,11)40-23(27(35)28(2,3)4)18-13-12-14-20-25(33)32-22-17-15-16-19-24(22)41(36,37)38/h15-17,19,21,23H,12-14,18,20H2,1-11H3,(H,32,33)(H,36,37,38)
InChIKeyJQEYDJVMPXBJCY-UHFFFAOYSA-N
MW597.82 g/mol
LogP6.40
Rot. Bonds15

About 2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid

2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid (PubChem CID 89185610) has the molecular formula C31H51NO8S and a molecular weight of 597.82 g/mol. Its IUPAC name is 2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid
PubChem CID89185610
Molecular FormulaC31H51NO8S
Molecular Weight597.82 g/mol
Exact Mass597.33
IUPAC Name2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid
SMILESCC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OC(CCCCCC(=O)Nc1ccccc1S(=O)(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C31H51NO8S/c1-21(39-29(5,6)7)26(34)30(8,9)31(10,11)40-23(27(35)28(2,3)4)18-13-12-14-20-25(33)32-22-17-15-16-19-24(22)41(36,37)38/h15-17,19,21,23H,12-14,18,20H2,1-11H3,(H,32,33)(H,36,37,38)
InChIKeyJQEYDJVMPXBJCY-UHFFFAOYSA-N
XLogP6.40
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.82
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid?
The IUPAC name of 2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid (CID 89185610) is 2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid?
The canonical SMILES for 2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid is CC(OC(C)(C)C)C(=O)C(C)(C)C(C)(C)OC(CCCCCC(=O)Nc1ccccc1S(=O)(=O)O)C(=O)C(C)(C)C.
What is the InChIKey of 2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid?
The InChIKey is JQEYDJVMPXBJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO8S/c1-21(39-29(5,6)7)26(34)30(8,9)31(10,11)40-23(27(35)28(2,3)4)18-13-12-14-20-25(33)32-22-17-15-16-19-24(22)41(36,37)38/h15-17,19,21,23H,12-14,18,20H2,1-11H3,(H,32,33)(H,36,37,38).
What are the key properties of 2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid?
2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid has a molecular weight of 597.82 g/mol, XLogP of 6.40, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 89185610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).