3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane

C38H78O — CID 141329279

IUPAC3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane
SMILESCCCCCCCCCCCCCCCC(C)(CC)OC(C)(CC)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H78O/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37(5,9-3)39-38(6,10-4)36-34-32-30-28-26-24-22-20-18-16-14-12-8-2/h7-36H2,1-6H3
InChIKeyJMCRFSXNDUTWBG-UHFFFAOYSA-N
MW551.04 g/mol
LogP14.30
Rot. Bonds32

About 3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane

3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane (PubChem CID 141329279) has the molecular formula C38H78O and a molecular weight of 551.04 g/mol. Its IUPAC name is 3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane.

Molecular Properties

Compound Name3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane
PubChem CID141329279
Molecular FormulaC38H78O
Molecular Weight551.04 g/mol
Exact Mass550.61
IUPAC Name3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane
SMILESCCCCCCCCCCCCCCCC(C)(CC)OC(C)(CC)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H78O/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37(5,9-3)39-38(6,10-4)36-34-32-30-28-26-24-22-20-18-16-14-12-8-2/h7-36H2,1-6H3
InChIKeyJMCRFSXNDUTWBG-UHFFFAOYSA-N
XLogP14.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 514.30
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-methoxy-3-methyldodecane
CID 150409844
4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane
CID 87666384
9-heptoxy-9-methylhenicosane
CID 91127088
5,5,6,6-tetramethyltridecane
CID 173349107
17-ethylperoxy-17-methyltritriacontane
CID 173208911
3-ethyl-3-methyltetradecane
CID 54159558
3-ethyl-3-methyldecane
CID 545661
3,3-dimethylpentadecane
CID 86034940
3-ethyl-3-methyldodecane
CID 56619966
3,3-dimethyldodecane
CID 15930786
2-(3-methylnonan-3-yloxymethyl)oxirane
CID 154930049
11-methyl-11-nonylhenicosane
CID 19690388

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane?
The IUPAC name of 3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane (CID 141329279) is 3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane.
What is the SMILES notation for 3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane?
The canonical SMILES for 3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane is CCCCCCCCCCCCCCCC(C)(CC)OC(C)(CC)CCCCCCCCCCCCCCC.
What is the InChIKey of 3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane?
The InChIKey is JMCRFSXNDUTWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78O/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37(5,9-3)39-38(6,10-4)36-34-32-30-28-26-24-22-20-18-16-14-12-8-2/h7-36H2,1-6H3.
What are the key properties of 3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane?
3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane has a molecular weight of 551.04 g/mol, XLogP of 14.30, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-methyloctadecan-3-yloxy)octadecane is sourced from PubChem (CID 141329279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).