10,10-dimethyl-9-oxo-6-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxopentan-2-yl]oxyundecanoic acid

C25H46O6 — CID 89166039

IUPAC10,10-dimethyl-9-oxo-6-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxopentan-2-yl]oxyundecanoic acid
SMILESCC(C)(C)OCC(=O)C(C)(C)C(C)(C)OC(CCCCC(=O)O)CCC(=O)C(C)(C)C
InChIInChI=1S/C25H46O6/c1-22(2,3)19(26)16-15-18(13-11-12-14-21(28)29)31-25(9,10)24(7,8)20(27)17-30-23(4,5)6/h18H,11-17H2,1-10H3,(H,28,29)
InChIKeySAGBIAPCDXUPMD-UHFFFAOYSA-N
MW442.64 g/mol
LogP5.60
Rot. Bonds14

About 10,10-dimethyl-9-oxo-6-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxopentan-2-yl]oxyundecanoic acid

10,10-dimethyl-9-oxo-6-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxopentan-2-yl]oxyundecanoic acid (PubChem CID 89166039) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is 10,10-dimethyl-9-oxo-6-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxopentan-2-yl]oxyundecanoic acid.

Molecular Properties

Compound Name10,10-dimethyl-9-oxo-6-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxopentan-2-yl]oxyundecanoic acid
PubChem CID89166039
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Name10,10-dimethyl-9-oxo-6-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxopentan-2-yl]oxyundecanoic acid
SMILESCC(C)(C)OCC(=O)C(C)(C)C(C)(C)OC(CCCCC(=O)O)CCC(=O)C(C)(C)C
InChIInChI=1S/C25H46O6/c1-22(2,3)19(26)16-15-18(13-11-12-14-21(28)29)31-25(9,10)24(7,8)20(27)17-30-23(4,5)6/h18H,11-17H2,1-10H3,(H,28,29)
InChIKeySAGBIAPCDXUPMD-UHFFFAOYSA-N
XLogP5.60
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-9-oxo-6-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxopentan-2-yl]oxyundecanoic acid?
The IUPAC name of 10,10-dimethyl-9-oxo-6-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxopentan-2-yl]oxyundecanoic acid (CID 89166039) is 10,10-dimethyl-9-oxo-6-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxopentan-2-yl]oxyundecanoic acid.
What is the SMILES notation for 10,10-dimethyl-9-oxo-6-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxopentan-2-yl]oxyundecanoic acid?
The canonical SMILES for 10,10-dimethyl-9-oxo-6-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxopentan-2-yl]oxyundecanoic acid is CC(C)(C)OCC(=O)C(C)(C)C(C)(C)OC(CCCCC(=O)O)CCC(=O)C(C)(C)C.
What is the InChIKey of 10,10-dimethyl-9-oxo-6-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxopentan-2-yl]oxyundecanoic acid?
The InChIKey is SAGBIAPCDXUPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O6/c1-22(2,3)19(26)16-15-18(13-11-12-14-21(28)29)31-25(9,10)24(7,8)20(27)17-30-23(4,5)6/h18H,11-17H2,1-10H3,(H,28,29).
What are the key properties of 10,10-dimethyl-9-oxo-6-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxopentan-2-yl]oxyundecanoic acid?
10,10-dimethyl-9-oxo-6-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxopentan-2-yl]oxyundecanoic acid has a molecular weight of 442.64 g/mol, XLogP of 5.60, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-9-oxo-6-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxopentan-2-yl]oxyundecanoic acid is sourced from PubChem (CID 89166039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).