2-ethylhexyl hexadecyl carbonate

C25H50O3 — CID 91693165

IUPAC2-ethylhexyl hexadecyl carbonate
SMILESCCCCCCCCCCCCCCCCOC(=O)OCC(CC)CCCC
InChIInChI=1S/C25H50O3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-27-25(26)28-23-24(6-3)21-8-5-2/h24H,4-23H2,1-3H3
InChIKeyKAPWKWLEYXPMTF-UHFFFAOYSA-N
MW398.67 g/mol
LogP8.84
Rot. Bonds21

About 2-ethylhexyl hexadecyl carbonate

2-ethylhexyl hexadecyl carbonate (PubChem CID 91693165) has the molecular formula C25H50O3 and a molecular weight of 398.67 g/mol. Its IUPAC name is 2-ethylhexyl hexadecyl carbonate.

Molecular Properties

Compound Name2-ethylhexyl hexadecyl carbonate
PubChem CID91693165
Molecular FormulaC25H50O3
Molecular Weight398.67 g/mol
Exact Mass398.38
IUPAC Name2-ethylhexyl hexadecyl carbonate
SMILESCCCCCCCCCCCCCCCCOC(=O)OCC(CC)CCCC
InChIInChI=1S/C25H50O3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-27-25(26)28-23-24(6-3)21-8-5-2/h24H,4-23H2,1-3H3
InChIKeyKAPWKWLEYXPMTF-UHFFFAOYSA-N
XLogP8.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.67
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-ethylhexyl hexadecyl carbonate?
The IUPAC name of 2-ethylhexyl hexadecyl carbonate (CID 91693165) is 2-ethylhexyl hexadecyl carbonate.
What is the SMILES notation for 2-ethylhexyl hexadecyl carbonate?
The canonical SMILES for 2-ethylhexyl hexadecyl carbonate is CCCCCCCCCCCCCCCCOC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl hexadecyl carbonate?
The InChIKey is KAPWKWLEYXPMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-22-27-25(26)28-23-24(6-3)21-8-5-2/h24H,4-23H2,1-3H3.
What are the key properties of 2-ethylhexyl hexadecyl carbonate?
2-ethylhexyl hexadecyl carbonate has a molecular weight of 398.67 g/mol, XLogP of 8.84, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl hexadecyl carbonate is sourced from PubChem (CID 91693165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).