12-[bis[(2-methylpropan-2-yl)oxy]methyl]-1,1,1-tris[(2-methylpropan-2-yl)oxy]henicosane

C42H86O5 — CID 151414575

IUPAC12-[bis[(2-methylpropan-2-yl)oxy]methyl]-1,1,1-tris[(2-methylpropan-2-yl)oxy]henicosane
SMILESCCCCCCCCCC(CCCCCCCCCCC(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)C(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C42H86O5/c1-17-18-19-20-23-26-29-32-35(36(43-37(2,3)4)44-38(5,6)7)33-30-27-24-21-22-25-28-31-34-42(45-39(8,9)10,46-40(11,12)13)47-41(14,15)16/h35-36H,17-34H2,1-16H3
InChIKeyOZFSCNREMZTWQW-UHFFFAOYSA-N
MW671.15 g/mol
LogP13.70
Rot. Bonds25

About 12-[bis[(2-methylpropan-2-yl)oxy]methyl]-1,1,1-tris[(2-methylpropan-2-yl)oxy]henicosane

12-[bis[(2-methylpropan-2-yl)oxy]methyl]-1,1,1-tris[(2-methylpropan-2-yl)oxy]henicosane (PubChem CID 151414575) has the molecular formula C42H86O5 and a molecular weight of 671.15 g/mol. Its IUPAC name is 12-[bis[(2-methylpropan-2-yl)oxy]methyl]-1,1,1-tris[(2-methylpropan-2-yl)oxy]henicosane.

Molecular Properties

Compound Name12-[bis[(2-methylpropan-2-yl)oxy]methyl]-1,1,1-tris[(2-methylpropan-2-yl)oxy]henicosane
PubChem CID151414575
Molecular FormulaC42H86O5
Molecular Weight671.15 g/mol
Exact Mass670.65
IUPAC Name12-[bis[(2-methylpropan-2-yl)oxy]methyl]-1,1,1-tris[(2-methylpropan-2-yl)oxy]henicosane
SMILESCCCCCCCCCC(CCCCCCCCCCC(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)C(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C42H86O5/c1-17-18-19-20-23-26-29-32-35(36(43-37(2,3)4)44-38(5,6)7)33-30-27-24-21-22-25-28-31-34-42(45-39(8,9)10,46-40(11,12)13)47-41(14,15)16/h35-36H,17-34H2,1-16H3
InChIKeyOZFSCNREMZTWQW-UHFFFAOYSA-N
XLogP13.70
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.15
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

19-[(2-methylpropan-2-yl)oxy]heptatriacontane
CID 164814152
2-methyl-2-[(2-methylpropan-2-yl)oxy]propane;undecane
CID 174934900
11-(2-methylheptan-2-yl)docosane
CID 57252514
9,10-dioctylhexacosane
CID 21470284
7,8-dihexylicosane
CID 21490611
14-hexyl-13-(2-methylundecan-2-yl)triacontane
CID 19962270
5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane
CID 150125068
8,9-dibutylhexadecane
CID 530025
1,1,1-trimethoxytridecane
CID 102481821
2-methyl-10,11-bis(8-methylnonyl)docosane
CID 173154476
2,2,22,22-tetramethyl-12-nonyltricosane
CID 150859167
7,12-dimethyl-7-sulfanyloxyoctadecane
CID 89387000

Frequently Asked Questions

What is the IUPAC name of 12-[bis[(2-methylpropan-2-yl)oxy]methyl]-1,1,1-tris[(2-methylpropan-2-yl)oxy]henicosane?
The IUPAC name of 12-[bis[(2-methylpropan-2-yl)oxy]methyl]-1,1,1-tris[(2-methylpropan-2-yl)oxy]henicosane (CID 151414575) is 12-[bis[(2-methylpropan-2-yl)oxy]methyl]-1,1,1-tris[(2-methylpropan-2-yl)oxy]henicosane.
What is the SMILES notation for 12-[bis[(2-methylpropan-2-yl)oxy]methyl]-1,1,1-tris[(2-methylpropan-2-yl)oxy]henicosane?
The canonical SMILES for 12-[bis[(2-methylpropan-2-yl)oxy]methyl]-1,1,1-tris[(2-methylpropan-2-yl)oxy]henicosane is CCCCCCCCCC(CCCCCCCCCCC(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)C(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of 12-[bis[(2-methylpropan-2-yl)oxy]methyl]-1,1,1-tris[(2-methylpropan-2-yl)oxy]henicosane?
The InChIKey is OZFSCNREMZTWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86O5/c1-17-18-19-20-23-26-29-32-35(36(43-37(2,3)4)44-38(5,6)7)33-30-27-24-21-22-25-28-31-34-42(45-39(8,9)10,46-40(11,12)13)47-41(14,15)16/h35-36H,17-34H2,1-16H3.
What are the key properties of 12-[bis[(2-methylpropan-2-yl)oxy]methyl]-1,1,1-tris[(2-methylpropan-2-yl)oxy]henicosane?
12-[bis[(2-methylpropan-2-yl)oxy]methyl]-1,1,1-tris[(2-methylpropan-2-yl)oxy]henicosane has a molecular weight of 671.15 g/mol, XLogP of 13.70, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[bis[(2-methylpropan-2-yl)oxy]methyl]-1,1,1-tris[(2-methylpropan-2-yl)oxy]henicosane is sourced from PubChem (CID 151414575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).