2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane

C38H78O — CID 19369989

IUPAC2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane
SMILESCCCCCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCC)C(C)C)C(C)C
InChIInChI=1S/C38H78O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(35(3)4)39-38(36(5)6)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-38H,7-34H2,1-6H3
InChIKeyZILQKYBLKFWQLH-UHFFFAOYSA-N
MW551.04 g/mol
LogP14.01
Rot. Bonds32

About 2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane

2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane (PubChem CID 19369989) has the molecular formula C38H78O and a molecular weight of 551.04 g/mol. Its IUPAC name is 2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane.

Molecular Properties

Compound Name2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane
PubChem CID19369989
Molecular FormulaC38H78O
Molecular Weight551.04 g/mol
Exact Mass550.61
IUPAC Name2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane
SMILESCCCCCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCC)C(C)C)C(C)C
InChIInChI=1S/C38H78O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(35(3)4)39-38(36(5)6)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-38H,7-34H2,1-6H3
InChIKeyZILQKYBLKFWQLH-UHFFFAOYSA-N
XLogP14.01
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 ≤ 514.01
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-ethoxy-2-methyldodecane
CID 78302637
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CID 141007473
3-(1-methoxy-2-methylprop-1-enoxy)-2-methylnonadecane
CID 173420857
2-(2-methylnonan-3-yloxy)ethanamine
CID 150049308
[(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate
CID 91012006
2-methylnonan-3-yl propyl carbonate
CID 129131693
2-methyldecan-3-yl hydrogen sulfate
CID 154505461
3-methyl-4-(3-methylnon-1-en-4-yloxy)non-1-ene
CID 22465178
2-methyl-3-propan-2-yltetradecane
CID 154298453
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
8-propan-2-ylpentadecane
CID 153475308
2,3-dimethylnonacosane
CID 71331945

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane?
The IUPAC name of 2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane (CID 19369989) is 2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane.
What is the SMILES notation for 2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane?
The canonical SMILES for 2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane is CCCCCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCC)C(C)C)C(C)C.
What is the InChIKey of 2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane?
The InChIKey is ZILQKYBLKFWQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(35(3)4)39-38(36(5)6)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-38H,7-34H2,1-6H3.
What are the key properties of 2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane?
2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane has a molecular weight of 551.04 g/mol, XLogP of 14.01, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane is sourced from PubChem (CID 19369989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).