7,8-diethoxy-7-hexylhexadecane

C26H54O2 — CID 151716164

IUPAC7,8-diethoxy-7-hexylhexadecane
SMILESCCCCCCCCC(OCC)C(CCCCCC)(CCCCCC)OCC
InChIInChI=1S/C26H54O2/c1-6-11-14-17-18-19-22-25(27-9-4)26(28-10-5,23-20-15-12-7-2)24-21-16-13-8-3/h25H,6-24H2,1-5H3
InChIKeyRHPJYXYJHABCOD-UHFFFAOYSA-N
MW398.72 g/mol
LogP8.86
Rot. Bonds22

About 7,8-diethoxy-7-hexylhexadecane

7,8-diethoxy-7-hexylhexadecane (PubChem CID 151716164) has the molecular formula C26H54O2 and a molecular weight of 398.72 g/mol. Its IUPAC name is 7,8-diethoxy-7-hexylhexadecane.

Molecular Properties

Compound Name7,8-diethoxy-7-hexylhexadecane
PubChem CID151716164
Molecular FormulaC26H54O2
Molecular Weight398.72 g/mol
Exact Mass398.41
IUPAC Name7,8-diethoxy-7-hexylhexadecane
SMILESCCCCCCCCC(OCC)C(CCCCCC)(CCCCCC)OCC
InChIInChI=1S/C26H54O2/c1-6-11-14-17-18-19-22-25(27-9-4)26(28-10-5,23-20-15-12-7-2)24-21-16-13-8-3/h25H,6-24H2,1-5H3
InChIKeyRHPJYXYJHABCOD-UHFFFAOYSA-N
XLogP8.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.72
LogP ≤ 58.86
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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Frequently Asked Questions

What is the IUPAC name of 7,8-diethoxy-7-hexylhexadecane?
The IUPAC name of 7,8-diethoxy-7-hexylhexadecane (CID 151716164) is 7,8-diethoxy-7-hexylhexadecane.
What is the SMILES notation for 7,8-diethoxy-7-hexylhexadecane?
The canonical SMILES for 7,8-diethoxy-7-hexylhexadecane is CCCCCCCCC(OCC)C(CCCCCC)(CCCCCC)OCC.
What is the InChIKey of 7,8-diethoxy-7-hexylhexadecane?
The InChIKey is RHPJYXYJHABCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O2/c1-6-11-14-17-18-19-22-25(27-9-4)26(28-10-5,23-20-15-12-7-2)24-21-16-13-8-3/h25H,6-24H2,1-5H3.
What are the key properties of 7,8-diethoxy-7-hexylhexadecane?
7,8-diethoxy-7-hexylhexadecane has a molecular weight of 398.72 g/mol, XLogP of 8.86, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diethoxy-7-hexylhexadecane is sourced from PubChem (CID 151716164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).