1-(5,5-dimethylhexoxy)octadecane

C26H54O — CID 172523117

IUPAC1-(5,5-dimethylhexoxy)octadecane
SMILESCCCCCCCCCCCCCCCCCCOCCCCC(C)(C)C
InChIInChI=1S/C26H54O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-27-25-22-20-23-26(2,3)4/h5-25H2,1-4H3
InChIKeyOKFIFCINAXMKHQ-UHFFFAOYSA-N
MW382.72 g/mol
LogP9.48
Rot. Bonds21

About 1-(5,5-dimethylhexoxy)octadecane

1-(5,5-dimethylhexoxy)octadecane (PubChem CID 172523117) has the molecular formula C26H54O and a molecular weight of 382.72 g/mol. Its IUPAC name is 1-(5,5-dimethylhexoxy)octadecane.

Molecular Properties

Compound Name1-(5,5-dimethylhexoxy)octadecane
PubChem CID172523117
Molecular FormulaC26H54O
Molecular Weight382.72 g/mol
Exact Mass382.42
IUPAC Name1-(5,5-dimethylhexoxy)octadecane
SMILESCCCCCCCCCCCCCCCCCCOCCCCC(C)(C)C
InChIInChI=1S/C26H54O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-27-25-22-20-23-26(2,3)4/h5-25H2,1-4H3
InChIKeyOKFIFCINAXMKHQ-UHFFFAOYSA-N
XLogP9.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.72
LogP ≤ 59.48
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-butoxy-5,5-dimethylhexane
CID 134574772
1-(hexoxymethoxy)-6,6-dimethylheptane
CID 171457767
1-[5-(4,4-dimethylpentoxy)pentoxy]-4,4-dimethylpentane
CID 158699807
1-ethoxy-6,6-dimethylheptane
CID 58021102
1-ethoxy-10,10-dimethylundecane
CID 150524219
azane;2,2-dimethylundecane
CID 172735807
2,2-dimethylundecane;hydrobromide
CID 172814192
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptoxydocosane
CID 91692957

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylhexoxy)octadecane?
The IUPAC name of 1-(5,5-dimethylhexoxy)octadecane (CID 172523117) is 1-(5,5-dimethylhexoxy)octadecane.
What is the SMILES notation for 1-(5,5-dimethylhexoxy)octadecane?
The canonical SMILES for 1-(5,5-dimethylhexoxy)octadecane is CCCCCCCCCCCCCCCCCCOCCCCC(C)(C)C.
What is the InChIKey of 1-(5,5-dimethylhexoxy)octadecane?
The InChIKey is OKFIFCINAXMKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-27-25-22-20-23-26(2,3)4/h5-25H2,1-4H3.
What are the key properties of 1-(5,5-dimethylhexoxy)octadecane?
1-(5,5-dimethylhexoxy)octadecane has a molecular weight of 382.72 g/mol, XLogP of 9.48, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylhexoxy)octadecane is sourced from PubChem (CID 172523117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).