1-(3,3-dimethylbutoxy)-3,7,11,15-tetramethyloctadecane

C28H58O — CID 126578390

IUPAC1-(3,3-dimethylbutoxy)-3,7,11,15-tetramethyloctadecane
SMILESCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCCC(C)(C)C
InChIInChI=1S/C28H58O/c1-9-13-24(2)14-10-15-25(3)16-11-17-26(4)18-12-19-27(5)20-22-29-23-21-28(6,7)8/h24-27H,9-23H2,1-8H3
InChIKeyZBICHUOEZMEAHB-UHFFFAOYSA-N
MW410.77 g/mol
LogP9.68
Rot. Bonds19

About 1-(3,3-dimethylbutoxy)-3,7,11,15-tetramethyloctadecane

1-(3,3-dimethylbutoxy)-3,7,11,15-tetramethyloctadecane (PubChem CID 126578390) has the molecular formula C28H58O and a molecular weight of 410.77 g/mol. Its IUPAC name is 1-(3,3-dimethylbutoxy)-3,7,11,15-tetramethyloctadecane.

Molecular Properties

Compound Name1-(3,3-dimethylbutoxy)-3,7,11,15-tetramethyloctadecane
PubChem CID126578390
Molecular FormulaC28H58O
Molecular Weight410.77 g/mol
Exact Mass410.45
IUPAC Name1-(3,3-dimethylbutoxy)-3,7,11,15-tetramethyloctadecane
SMILESCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCCC(C)(C)C
InChIInChI=1S/C28H58O/c1-9-13-24(2)14-10-15-25(3)16-11-17-26(4)18-12-19-27(5)20-22-29-23-21-28(6,7)8/h24-27H,9-23H2,1-8H3
InChIKeyZBICHUOEZMEAHB-UHFFFAOYSA-N
XLogP9.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.77
LogP ≤ 59.68
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

1-(3,7-dimethyloctoxy)-10,10-dimethylundecane
CID 139372229
3-methyl-1-(3-methylnonadecoxy)nonadecane
CID 88819988
4-(3-methylhexoxy)butanal
CID 174226255
2,2-dimethylpentane;3,3-dimethyl-1-propoxybutane;3,3-dimethyl-1-(2-propoxyethoxy)butane
CID 161233705
1-[3-[3-(3,7-dimethyloctoxy)propoxy]propoxy]-3,7-dimethyloctane
CID 58682905
2,2,7-trimethylundecane
CID 57491501
3,3-dimethyl-1-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butane
CID 167646530
1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 153439578
5-(3,3-dimethylbutoxy)pentan-2-ol
CID 66227654
1-(3,5,5-trimethylhexoxy)undecane
CID 86724837
3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane
CID 58682902
2,2,5-trimethyldodecane
CID 54169953

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutoxy)-3,7,11,15-tetramethyloctadecane?
The IUPAC name of 1-(3,3-dimethylbutoxy)-3,7,11,15-tetramethyloctadecane (CID 126578390) is 1-(3,3-dimethylbutoxy)-3,7,11,15-tetramethyloctadecane.
What is the SMILES notation for 1-(3,3-dimethylbutoxy)-3,7,11,15-tetramethyloctadecane?
The canonical SMILES for 1-(3,3-dimethylbutoxy)-3,7,11,15-tetramethyloctadecane is CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutoxy)-3,7,11,15-tetramethyloctadecane?
The InChIKey is ZBICHUOEZMEAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O/c1-9-13-24(2)14-10-15-25(3)16-11-17-26(4)18-12-19-27(5)20-22-29-23-21-28(6,7)8/h24-27H,9-23H2,1-8H3.
What are the key properties of 1-(3,3-dimethylbutoxy)-3,7,11,15-tetramethyloctadecane?
1-(3,3-dimethylbutoxy)-3,7,11,15-tetramethyloctadecane has a molecular weight of 410.77 g/mol, XLogP of 9.68, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutoxy)-3,7,11,15-tetramethyloctadecane is sourced from PubChem (CID 126578390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).