6-[6-[3-[6-(5-carboxy-5-methylhexyl)oxan-2-yl]propyl]oxan-2-yl]-2,2-dimethylhexanoic acid

C29H52O6 — CID 11202777

IUPAC6-[6-[3-[6-(5-carboxy-5-methylhexyl)oxan-2-yl]propyl]oxan-2-yl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCC1CCCC(CCCC2CCCC(CCCCC(C)(C)C(=O)O)O2)O1)C(=O)O
InChIInChI=1S/C29H52O6/c1-28(2,26(30)31)20-7-5-12-22-14-9-16-24(34-22)18-11-19-25-17-10-15-23(35-25)13-6-8-21-29(3,4)27(32)33/h22-25H,5-21H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyAZSWZNZYXCZIJZ-UHFFFAOYSA-N
MW496.73 g/mol
LogP7.37
Rot. Bonds16

About 6-[6-[3-[6-(5-carboxy-5-methylhexyl)oxan-2-yl]propyl]oxan-2-yl]-2,2-dimethylhexanoic acid

6-[6-[3-[6-(5-carboxy-5-methylhexyl)oxan-2-yl]propyl]oxan-2-yl]-2,2-dimethylhexanoic acid (PubChem CID 11202777) has the molecular formula C29H52O6 and a molecular weight of 496.73 g/mol. Its IUPAC name is 6-[6-[3-[6-(5-carboxy-5-methylhexyl)oxan-2-yl]propyl]oxan-2-yl]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[6-[3-[6-(5-carboxy-5-methylhexyl)oxan-2-yl]propyl]oxan-2-yl]-2,2-dimethylhexanoic acid
PubChem CID11202777
Molecular FormulaC29H52O6
Molecular Weight496.73 g/mol
Exact Mass496.38
IUPAC Name6-[6-[3-[6-(5-carboxy-5-methylhexyl)oxan-2-yl]propyl]oxan-2-yl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCC1CCCC(CCCC2CCCC(CCCCC(C)(C)C(=O)O)O2)O1)C(=O)O
InChIInChI=1S/C29H52O6/c1-28(2,26(30)31)20-7-5-12-22-14-9-16-24(34-22)18-11-19-25-17-10-15-23(35-25)13-6-8-21-29(3,4)27(32)33/h22-25H,5-21H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyAZSWZNZYXCZIJZ-UHFFFAOYSA-N
XLogP7.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-[6-[3-[6-(5-carboxy-5-methylhexyl)oxan-2-yl]propyl]oxan-2-yl]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[6-[3-[6-(5-carboxy-5-methylhexyl)oxan-2-yl]propyl]oxan-2-yl]-2,2-dimethylhexanoic acid (CID 11202777) is 6-[6-[3-[6-(5-carboxy-5-methylhexyl)oxan-2-yl]propyl]oxan-2-yl]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[6-[3-[6-(5-carboxy-5-methylhexyl)oxan-2-yl]propyl]oxan-2-yl]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[6-[3-[6-(5-carboxy-5-methylhexyl)oxan-2-yl]propyl]oxan-2-yl]-2,2-dimethylhexanoic acid is CC(C)(CCCCC1CCCC(CCCC2CCCC(CCCCC(C)(C)C(=O)O)O2)O1)C(=O)O.
What is the InChIKey of 6-[6-[3-[6-(5-carboxy-5-methylhexyl)oxan-2-yl]propyl]oxan-2-yl]-2,2-dimethylhexanoic acid?
The InChIKey is AZSWZNZYXCZIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O6/c1-28(2,26(30)31)20-7-5-12-22-14-9-16-24(34-22)18-11-19-25-17-10-15-23(35-25)13-6-8-21-29(3,4)27(32)33/h22-25H,5-21H2,1-4H3,(H,30,31)(H,32,33).
What are the key properties of 6-[6-[3-[6-(5-carboxy-5-methylhexyl)oxan-2-yl]propyl]oxan-2-yl]-2,2-dimethylhexanoic acid?
6-[6-[3-[6-(5-carboxy-5-methylhexyl)oxan-2-yl]propyl]oxan-2-yl]-2,2-dimethylhexanoic acid has a molecular weight of 496.73 g/mol, XLogP of 7.37, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[3-[6-(5-carboxy-5-methylhexyl)oxan-2-yl]propyl]oxan-2-yl]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 11202777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).