2-[6-[6,6-dimethyl-7-(oxan-2-yloxy)heptoxy]-2,2-dimethylhexoxy]oxane

C27H52O5 — CID 11442466

IUPAC2-[6-[6,6-dimethyl-7-(oxan-2-yloxy)heptoxy]-2,2-dimethylhexoxy]oxane
SMILESCC(C)(CCCCCOCCCCC(C)(C)COC1CCCCO1)COC1CCCCO1
InChIInChI=1S/C27H52O5/c1-26(2,22-31-24-14-6-11-20-29-24)16-8-5-10-18-28-19-13-9-17-27(3,4)23-32-25-15-7-12-21-30-25/h24-25H,5-23H2,1-4H3
InChIKeyZVSDLTCWEHNYPL-UHFFFAOYSA-N
MW456.71 g/mol
LogP6.87
Rot. Bonds17

About 2-[6-[6,6-dimethyl-7-(oxan-2-yloxy)heptoxy]-2,2-dimethylhexoxy]oxane

2-[6-[6,6-dimethyl-7-(oxan-2-yloxy)heptoxy]-2,2-dimethylhexoxy]oxane (PubChem CID 11442466) has the molecular formula C27H52O5 and a molecular weight of 456.71 g/mol. Its IUPAC name is 2-[6-[6,6-dimethyl-7-(oxan-2-yloxy)heptoxy]-2,2-dimethylhexoxy]oxane.

Molecular Properties

Compound Name2-[6-[6,6-dimethyl-7-(oxan-2-yloxy)heptoxy]-2,2-dimethylhexoxy]oxane
PubChem CID11442466
Molecular FormulaC27H52O5
Molecular Weight456.71 g/mol
Exact Mass456.38
IUPAC Name2-[6-[6,6-dimethyl-7-(oxan-2-yloxy)heptoxy]-2,2-dimethylhexoxy]oxane
SMILESCC(C)(CCCCCOCCCCC(C)(C)COC1CCCCO1)COC1CCCCO1
InChIInChI=1S/C27H52O5/c1-26(2,22-31-24-14-6-11-20-29-24)16-8-5-10-18-28-19-13-9-17-27(3,4)23-32-25-15-7-12-21-30-25/h24-25H,5-23H2,1-4H3
InChIKeyZVSDLTCWEHNYPL-UHFFFAOYSA-N
XLogP6.87
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[6-[6,6-dimethyl-7-(oxan-2-yloxy)heptoxy]-2,2-dimethylhexoxy]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6,6-dimethyl-7-(oxan-2-yloxy)heptoxy]-2,2-dimethylhexoxy]oxane?
The IUPAC name of 2-[6-[6,6-dimethyl-7-(oxan-2-yloxy)heptoxy]-2,2-dimethylhexoxy]oxane (CID 11442466) is 2-[6-[6,6-dimethyl-7-(oxan-2-yloxy)heptoxy]-2,2-dimethylhexoxy]oxane.
What is the SMILES notation for 2-[6-[6,6-dimethyl-7-(oxan-2-yloxy)heptoxy]-2,2-dimethylhexoxy]oxane?
The canonical SMILES for 2-[6-[6,6-dimethyl-7-(oxan-2-yloxy)heptoxy]-2,2-dimethylhexoxy]oxane is CC(C)(CCCCCOCCCCC(C)(C)COC1CCCCO1)COC1CCCCO1.
What is the InChIKey of 2-[6-[6,6-dimethyl-7-(oxan-2-yloxy)heptoxy]-2,2-dimethylhexoxy]oxane?
The InChIKey is ZVSDLTCWEHNYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O5/c1-26(2,22-31-24-14-6-11-20-29-24)16-8-5-10-18-28-19-13-9-17-27(3,4)23-32-25-15-7-12-21-30-25/h24-25H,5-23H2,1-4H3.
What are the key properties of 2-[6-[6,6-dimethyl-7-(oxan-2-yloxy)heptoxy]-2,2-dimethylhexoxy]oxane?
2-[6-[6,6-dimethyl-7-(oxan-2-yloxy)heptoxy]-2,2-dimethylhexoxy]oxane has a molecular weight of 456.71 g/mol, XLogP of 6.87, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6,6-dimethyl-7-(oxan-2-yloxy)heptoxy]-2,2-dimethylhexoxy]oxane is sourced from PubChem (CID 11442466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).