5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane

C26H54O3 — CID 150125068

IUPAC5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane
SMILESCCCCCCCCC(CCCC)C(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C26H54O3/c1-12-14-16-17-18-19-21-22(20-15-13-2)26(27-23(3,4)5,28-24(6,7)8)29-25(9,10)11/h22H,12-21H2,1-11H3
InChIKeyFAAXQBLJELOGKI-UHFFFAOYSA-N
MW414.72 g/mol
LogP8.64
Rot. Bonds14

About 5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane

5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane (PubChem CID 150125068) has the molecular formula C26H54O3 and a molecular weight of 414.72 g/mol. Its IUPAC name is 5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane.

Molecular Properties

Compound Name5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane
PubChem CID150125068
Molecular FormulaC26H54O3
Molecular Weight414.72 g/mol
Exact Mass414.41
IUPAC Name5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane
SMILESCCCCCCCCC(CCCC)C(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C26H54O3/c1-12-14-16-17-18-19-21-22(20-15-13-2)26(27-23(3,4)5,28-24(6,7)8)29-25(9,10)11/h22H,12-21H2,1-11H3
InChIKeyFAAXQBLJELOGKI-UHFFFAOYSA-N
XLogP8.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol
CID 150305837
1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane
CID 150019629
6-(trimethoxymethyl)tridecane
CID 151806345
2-methyl-2-[(2-methylpropan-2-yl)oxy]propane;undecane
CID 174934900
5-[3-(4-butyl-2,3,3-trimethylnonan-2-yl)oxy-2,3-dimethylbutan-2-yl]decane
CID 175472174
9-tert-butylhenicosane
CID 150708915
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
5-(butoxy-ethoxy-methoxymethyl)tridecane
CID 150034596
1-iodo-4-(tripropoxymethyl)dodecane
CID 151194630
2-methyl-4,4-bis[(2-methylpropan-2-yl)oxy]-5-(2-methylpropyl)tridecane
CID 150477010
1-iodo-5-(tripropoxymethyl)tridecane
CID 150356922
6-tert-butylundecane
CID 90714582

Frequently Asked Questions

What is the IUPAC name of 5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane?
The IUPAC name of 5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane (CID 150125068) is 5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane.
What is the SMILES notation for 5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane?
The canonical SMILES for 5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane is CCCCCCCCC(CCCC)C(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of 5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane?
The InChIKey is FAAXQBLJELOGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O3/c1-12-14-16-17-18-19-21-22(20-15-13-2)26(27-23(3,4)5,28-24(6,7)8)29-25(9,10)11/h22H,12-21H2,1-11H3.
What are the key properties of 5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane?
5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane has a molecular weight of 414.72 g/mol, XLogP of 8.64, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane is sourced from PubChem (CID 150125068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).