1-(2,2-dimethyl-3-propan-2-yloxypropoxy)icosane

C28H58O2 — CID 91360431

IUPAC1-(2,2-dimethyl-3-propan-2-yloxypropoxy)icosane
SMILESCCCCCCCCCCCCCCCCCCCCOCC(C)(C)COC(C)C
InChIInChI=1S/C28H58O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-25-28(4,5)26-30-27(2)3/h27H,6-26H2,1-5H3
InChIKeyYFMDGZPTOWDMLF-UHFFFAOYSA-N
MW426.77 g/mol
LogP9.50
Rot. Bonds24

About 1-(2,2-dimethyl-3-propan-2-yloxypropoxy)icosane

1-(2,2-dimethyl-3-propan-2-yloxypropoxy)icosane (PubChem CID 91360431) has the molecular formula C28H58O2 and a molecular weight of 426.77 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3-propan-2-yloxypropoxy)icosane.

Molecular Properties

Compound Name1-(2,2-dimethyl-3-propan-2-yloxypropoxy)icosane
PubChem CID91360431
Molecular FormulaC28H58O2
Molecular Weight426.77 g/mol
Exact Mass426.44
IUPAC Name1-(2,2-dimethyl-3-propan-2-yloxypropoxy)icosane
SMILESCCCCCCCCCCCCCCCCCCCCOCC(C)(C)COC(C)C
InChIInChI=1S/C28H58O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-25-28(4,5)26-30-27(2)3/h27H,6-26H2,1-5H3
InChIKeyYFMDGZPTOWDMLF-UHFFFAOYSA-N
XLogP9.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-propan-2-yloxybutoxy)tetradecane
CID 167327232
1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propoxy]octane
CID 134366206
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
3-heptoxy-2,2-dimethylpropane-1-sulfonyl chloride
CID 64999861
1-[3-(2,2-dimethylpropoxy)propoxy]hexane
CID 166789205

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3-propan-2-yloxypropoxy)icosane?
The IUPAC name of 1-(2,2-dimethyl-3-propan-2-yloxypropoxy)icosane (CID 91360431) is 1-(2,2-dimethyl-3-propan-2-yloxypropoxy)icosane.
What is the SMILES notation for 1-(2,2-dimethyl-3-propan-2-yloxypropoxy)icosane?
The canonical SMILES for 1-(2,2-dimethyl-3-propan-2-yloxypropoxy)icosane is CCCCCCCCCCCCCCCCCCCCOCC(C)(C)COC(C)C.
What is the InChIKey of 1-(2,2-dimethyl-3-propan-2-yloxypropoxy)icosane?
The InChIKey is YFMDGZPTOWDMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-25-28(4,5)26-30-27(2)3/h27H,6-26H2,1-5H3.
What are the key properties of 1-(2,2-dimethyl-3-propan-2-yloxypropoxy)icosane?
1-(2,2-dimethyl-3-propan-2-yloxypropoxy)icosane has a molecular weight of 426.77 g/mol, XLogP of 9.50, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3-propan-2-yloxypropoxy)icosane is sourced from PubChem (CID 91360431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).