1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane

C37H76O2 — CID 150886508

IUPAC1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane
SMILESCCCCCC(CCCCC)(OCCCCCCCCCC(C)(C)C)OCCCCCCCCCC(C)(C)C
InChIInChI=1S/C37H76O2/c1-9-11-23-31-37(32-24-12-10-2,38-33-27-21-17-13-15-19-25-29-35(3,4)5)39-34-28-22-18-14-16-20-26-30-36(6,7)8/h9-34H2,1-8H3
InChIKeyKXCUHRQOBSDWLX-UHFFFAOYSA-N
MW553.01 g/mol
LogP13.21
Rot. Bonds28

About 1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane

1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane (PubChem CID 150886508) has the molecular formula C37H76O2 and a molecular weight of 553.01 g/mol. Its IUPAC name is 1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane.

Molecular Properties

Compound Name1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane
PubChem CID150886508
Molecular FormulaC37H76O2
Molecular Weight553.01 g/mol
Exact Mass552.58
IUPAC Name1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane
SMILESCCCCCC(CCCCC)(OCCCCCCCCCC(C)(C)C)OCCCCCCCCCC(C)(C)C
InChIInChI=1S/C37H76O2/c1-9-11-23-31-37(32-24-12-10-2,38-33-27-21-17-13-15-19-25-29-35(3,4)5)39-34-28-22-18-14-16-20-26-30-36(6,7)8/h9-34H2,1-8H3
InChIKeyKXCUHRQOBSDWLX-UHFFFAOYSA-N
XLogP13.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.01
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 150402661
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CID 150666261
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7-[10-(7-heptoxyheptoxy)decoxy]-7-[7-[10-(7-heptoxyheptoxy)decoxy]tridecan-7-yloxy]tridecane
CID 175370963
1-(5,5-dimethylhexoxy)octadecane
CID 172523117
5-methoxy-5-pentoxytetradecane
CID 161410500
3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane
CID 166067358
5,5-dibutoxynonane
CID 89440038
1-(hexoxymethoxy)-6,6-dimethylheptane
CID 171457767
azane;2,2-dimethylundecane
CID 172735807
2,2-dimethylundecane;hydrobromide
CID 172814192
9-heptoxy-9-methylhenicosane
CID 91127088

Frequently Asked Questions

What is the IUPAC name of 1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane?
The IUPAC name of 1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane (CID 150886508) is 1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane.
What is the SMILES notation for 1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane?
The canonical SMILES for 1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane is CCCCCC(CCCCC)(OCCCCCCCCCC(C)(C)C)OCCCCCCCCCC(C)(C)C.
What is the InChIKey of 1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane?
The InChIKey is KXCUHRQOBSDWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76O2/c1-9-11-23-31-37(32-24-12-10-2,38-33-27-21-17-13-15-19-25-29-35(3,4)5)39-34-28-22-18-14-16-20-26-30-36(6,7)8/h9-34H2,1-8H3.
What are the key properties of 1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane?
1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane has a molecular weight of 553.01 g/mol, XLogP of 13.21, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane is sourced from PubChem (CID 150886508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).