19-[(2-methylpropan-2-yl)oxy]heptatriacontane

C41H84O — CID 164814152

IUPAC19-[(2-methylpropan-2-yl)oxy]heptatriacontane
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OC(C)(C)C
InChIInChI=1S/C41H84O/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(42-41(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3
InChIKeyXPGMVQVLLBYTAS-UHFFFAOYSA-N
MW593.12 g/mol
LogP15.47
Rot. Bonds35

About 19-[(2-methylpropan-2-yl)oxy]heptatriacontane

19-[(2-methylpropan-2-yl)oxy]heptatriacontane (PubChem CID 164814152) has the molecular formula C41H84O and a molecular weight of 593.12 g/mol. Its IUPAC name is 19-[(2-methylpropan-2-yl)oxy]heptatriacontane.

Molecular Properties

Compound Name19-[(2-methylpropan-2-yl)oxy]heptatriacontane
PubChem CID164814152
Molecular FormulaC41H84O
Molecular Weight593.12 g/mol
Exact Mass592.65
IUPAC Name19-[(2-methylpropan-2-yl)oxy]heptatriacontane
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OC(C)(C)C
InChIInChI=1S/C41H84O/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(42-41(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3
InChIKeyXPGMVQVLLBYTAS-UHFFFAOYSA-N
XLogP15.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.12
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-undecan-4-yloxypropan-2-ol
CID 143949978
tripentadecan-6-yl phosphite
CID 87207088
6-tricosan-6-yloxytricosane
CID 57279617
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
3-icosan-3-yloxyicosane
CID 22595200
(5S)-5-methoxyundecane
CID 118889956
3-pentadecan-3-yloxypentadecane
CID 57200588
10-(10-methyl-6-tricosan-10-yloxytridecan-6-yl)oxytricosane
CID 151805682
ditetracosan-12-yl hydrogen phosphite
CID 23465328
methyl-[1-[(2-methylpropan-2-yl)oxy]hexyl]silane
CID 175129970
tert-butyl nonadecan-10-yl carbonate
CID 176728212
heptadecan-9-yloxytin(3+)
CID 23451604

Frequently Asked Questions

What is the IUPAC name of 19-[(2-methylpropan-2-yl)oxy]heptatriacontane?
The IUPAC name of 19-[(2-methylpropan-2-yl)oxy]heptatriacontane (CID 164814152) is 19-[(2-methylpropan-2-yl)oxy]heptatriacontane.
What is the SMILES notation for 19-[(2-methylpropan-2-yl)oxy]heptatriacontane?
The canonical SMILES for 19-[(2-methylpropan-2-yl)oxy]heptatriacontane is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)OC(C)(C)C.
What is the InChIKey of 19-[(2-methylpropan-2-yl)oxy]heptatriacontane?
The InChIKey is XPGMVQVLLBYTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84O/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(42-41(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3.
What are the key properties of 19-[(2-methylpropan-2-yl)oxy]heptatriacontane?
19-[(2-methylpropan-2-yl)oxy]heptatriacontane has a molecular weight of 593.12 g/mol, XLogP of 15.47, 35 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[(2-methylpropan-2-yl)oxy]heptatriacontane is sourced from PubChem (CID 164814152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).