4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane

C40H82O — CID 87666384

IUPAC4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane
SMILESCCCCCCCCCCCCCCC(C)(CC(C)C)OC(C)(CCCCCCCCCCCCCC)CC(C)C
InChIInChI=1S/C40H82O/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-39(7,35-37(3)4)41-40(8,36-38(5)6)34-32-30-28-26-24-22-20-18-16-14-12-10-2/h37-38H,9-36H2,1-8H3
InChIKeyDPISTHRTKLHIMU-UHFFFAOYSA-N
MW579.10 g/mol
LogP14.80
Rot. Bonds32

About 4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane

4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane (PubChem CID 87666384) has the molecular formula C40H82O and a molecular weight of 579.10 g/mol. Its IUPAC name is 4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane.

Molecular Properties

Compound Name4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane
PubChem CID87666384
Molecular FormulaC40H82O
Molecular Weight579.10 g/mol
Exact Mass578.64
IUPAC Name4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane
SMILESCCCCCCCCCCCCCCC(C)(CC(C)C)OC(C)(CCCCCCCCCCCCCC)CC(C)C
InChIInChI=1S/C40H82O/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-39(7,35-37(3)4)41-40(8,36-38(5)6)34-32-30-28-26-24-22-20-18-16-14-12-10-2/h37-38H,9-36H2,1-8H3
InChIKeyDPISTHRTKLHIMU-UHFFFAOYSA-N
XLogP14.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.10
LogP ≤ 514.80
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

3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane
CID 141329279
4-ethyl-2,4-dimethylundecane
CID 22481197
pentacontane;2,2,4-trimethylpentane
CID 174882537
3-methoxy-3-methyldodecane
CID 150409844
2-methyl-5-[2-methyl-5-(2-methylpropyl)hexadecan-5-yl]oxy-5-(2-methylpropyl)hexadecane
CID 140985086
4,4-diiodo-2-methyltridecane
CID 150045572
2,4-dimethylnonan-4-ol
CID 3018500
4,4-dibromo-2-methyltridecane
CID 150687022
2,4-dimethyloctan-4-yl acetate
CID 13307726
2,4-dimethyloctan-4-yl hydrogen carbonate
CID 175223013
4-(1,1-diethoxyethyl)-N-ethyl-2-methyldodecan-4-amine
CID 150398949
9-heptoxy-9-methylhenicosane
CID 91127088

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane?
The IUPAC name of 4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane (CID 87666384) is 4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane.
What is the SMILES notation for 4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane?
The canonical SMILES for 4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane is CCCCCCCCCCCCCCC(C)(CC(C)C)OC(C)(CCCCCCCCCCCCCC)CC(C)C.
What is the InChIKey of 4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane?
The InChIKey is DPISTHRTKLHIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82O/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-39(7,35-37(3)4)41-40(8,36-38(5)6)34-32-30-28-26-24-22-20-18-16-14-12-10-2/h37-38H,9-36H2,1-8H3.
What are the key properties of 4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane?
4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane has a molecular weight of 579.10 g/mol, XLogP of 14.80, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane is sourced from PubChem (CID 87666384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).