2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane

C42H86O — CID 140985086

IUPAC2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane
SMILESCCCCCCCCCCCC(CCC(C)C)(CC(C)C)OC(CCCCCCCCCCC)(CCC(C)C)CC(C)C
InChIInChI=1S/C42H86O/c1-11-13-15-17-19-21-23-25-27-31-41(35-39(7)8,33-29-37(3)4)43-42(36-40(9)10,34-30-38(5)6)32-28-26-24-22-20-18-16-14-12-2/h37-40H,11-36H2,1-10H3
InChIKeyQULFGJMJZYHZCM-UHFFFAOYSA-N
MW607.15 g/mol
LogP15.29
Rot. Bonds32

About 2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane

2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane (PubChem CID 140985086) has the molecular formula C42H86O and a molecular weight of 607.15 g/mol. Its IUPAC name is 2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane.

Molecular Properties

Compound Name2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane
PubChem CID140985086
Molecular FormulaC42H86O
Molecular Weight607.15 g/mol
Exact Mass606.67
IUPAC Name2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane
SMILESCCCCCCCCCCCC(CCC(C)C)(CC(C)C)OC(CCCCCCCCCCC)(CCC(C)C)CC(C)C
InChIInChI=1S/C42H86O/c1-11-13-15-17-19-21-23-25-27-31-41(35-39(7)8,33-29-37(3)4)43-42(36-40(9)10,34-30-38(5)6)32-28-26-24-22-20-18-16-14-12-2/h37-40H,11-36H2,1-10H3
InChIKeyQULFGJMJZYHZCM-UHFFFAOYSA-N
XLogP15.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.15
LogP ≤ 515.29
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

4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane
CID 87666384
19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite
CID 141190612
2-(3-methylbutyl)-2-pentylpropane-1,3-diol
CID 165147923
hydroxy-[2-methyl-4-(2-methylpropyl)nonan-4-yl]oxy-sulfanyl-sulfanylidene-λ5-phosphane
CID 88785423
4,4-dibromo-2-methyltridecane
CID 150687022
4,4-diiodo-2-methyltridecane
CID 150045572
19-(35-hydroxy-17-pentadecylpentatriacontan-17-yl)oxy-19-pentadecylpentatriacontan-1-ol
CID 139975376
2-methyloctacosane
CID 519147
2-methylpentaoctacontane
CID 90745672
2-methyldecane
CID 23415
2-methyltetratriacontane
CID 14275207
5-butyl-5-(5-butylnonan-5-yloxy)nonane
CID 57230356

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane?
The IUPAC name of 2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane (CID 140985086) is 2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane.
What is the SMILES notation for 2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane?
The canonical SMILES for 2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane is CCCCCCCCCCCC(CCC(C)C)(CC(C)C)OC(CCCCCCCCCCC)(CCC(C)C)CC(C)C.
What is the InChIKey of 2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane?
The InChIKey is QULFGJMJZYHZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86O/c1-11-13-15-17-19-21-23-25-27-31-41(35-39(7)8,33-29-37(3)4)43-42(36-40(9)10,34-30-38(5)6)32-28-26-24-22-20-18-16-14-12-2/h37-40H,11-36H2,1-10H3.
What are the key properties of 2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane?
2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane has a molecular weight of 607.15 g/mol, XLogP of 15.29, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane is sourced from PubChem (CID 140985086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).