1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane

C49H102O2 — CID 161487633

IUPAC1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane
SMILESCC(C)CCCCCCCCCCCCCCCCOCCC(C)(C)C.CC(C)CCCCCCCCCCCCCCOCCCC(C)(C)C
InChIInChI=1S/C25H52O.C24H50O/c1-24(2)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-22-26-23-21-25(3,4)5;1-23(2)19-16-14-12-10-8-6-7-9-11-13-15-17-21-25-22-18-20-24(3,4)5/h24H,6-23H2,1-5H3;23H,6-22H2,1-5H3
InChIKeyWFEIVYNOYOJCBI-UHFFFAOYSA-N
MW723.35 g/mol
LogP17.50
Rot. Bonds37

About 1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane

1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane (PubChem CID 161487633) has the molecular formula C49H102O2 and a molecular weight of 723.35 g/mol. Its IUPAC name is 1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane.

Molecular Properties

Compound Name1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane
PubChem CID161487633
Molecular FormulaC49H102O2
Molecular Weight723.35 g/mol
Exact Mass722.79
IUPAC Name1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane
SMILESCC(C)CCCCCCCCCCCCCCCCOCCC(C)(C)C.CC(C)CCCCCCCCCCCCCCOCCCC(C)(C)C
InChIInChI=1S/C25H52O.C24H50O/c1-24(2)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-22-26-23-21-25(3,4)5;1-23(2)19-16-14-12-10-8-6-7-9-11-13-15-17-21-25-22-18-20-24(3,4)5/h24H,6-23H2,1-5H3;23H,6-22H2,1-5H3
InChIKeyWFEIVYNOYOJCBI-UHFFFAOYSA-N
XLogP17.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.35
LogP ≤ 517.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4,4-dimethylpentoxy)pentoxy]-4,4-dimethylpentane
CID 158699807
24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
1-(3,7-dimethyloctoxy)-10,10-dimethylundecane
CID 139372229
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983
5-methyl-1-[2-(4-methylpentoxy)ethoxy]hexane
CID 157231841
10,10-dimethyl-1-(2-methylpropoxy)undecane
CID 151746454
2,2,7,13-tetramethyltetradecane
CID 164934007
5-(3,3-dimethylbutoxy)pentan-2-ol
CID 66227654
(6R)-6-methoxy-2,2,12-trimethyltridecane
CID 118887775
6-methyl-1-[3-(2-methylpropoxy)propoxy]heptane
CID 171593627
1-(6-bromohexoxy)-5-methylhexane
CID 19987541
1-(3,3-dimethylbutoxy)-9-(3-methylbutoxy)nonane-4,6-dione;1-(4,4-dimethylpentoxy)-9-(2,2-dimethylpropoxy)nonane-3,5-dione
CID 159668133

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane?
The IUPAC name of 1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane (CID 161487633) is 1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane.
What is the SMILES notation for 1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane?
The canonical SMILES for 1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane is CC(C)CCCCCCCCCCCCCCCCOCCC(C)(C)C.CC(C)CCCCCCCCCCCCCCOCCCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane?
The InChIKey is WFEIVYNOYOJCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O.C24H50O/c1-24(2)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-22-26-23-21-25(3,4)5;1-23(2)19-16-14-12-10-8-6-7-9-11-13-15-17-21-25-22-18-20-24(3,4)5/h24H,6-23H2,1-5H3;23H,6-22H2,1-5H3.
What are the key properties of 1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane?
1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane has a molecular weight of 723.35 g/mol, XLogP of 17.50, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutoxy)-17-methyloctadecane;1-(4,4-dimethylpentoxy)-15-methylhexadecane is sourced from PubChem (CID 161487633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).