2-ethylhexyl octadecyl carbonate

C27H54O3 — CID 59502822

IUPAC2-ethylhexyl octadecyl carbonate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)OCC(CC)CCCC
InChIInChI=1S/C27H54O3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-27(28)30-25-26(6-3)23-8-5-2/h26H,4-25H2,1-3H3
InChIKeyRIPSNWHZATWWAQ-UHFFFAOYSA-N
MW426.73 g/mol
LogP9.62
Rot. Bonds23

About 2-ethylhexyl octadecyl carbonate

2-ethylhexyl octadecyl carbonate (PubChem CID 59502822) has the molecular formula C27H54O3 and a molecular weight of 426.73 g/mol. Its IUPAC name is 2-ethylhexyl octadecyl carbonate.

Molecular Properties

Compound Name2-ethylhexyl octadecyl carbonate
PubChem CID59502822
Molecular FormulaC27H54O3
Molecular Weight426.73 g/mol
Exact Mass426.41
IUPAC Name2-ethylhexyl octadecyl carbonate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)OCC(CC)CCCC
InChIInChI=1S/C27H54O3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-27(28)30-25-26(6-3)23-8-5-2/h26H,4-25H2,1-3H3
InChIKeyRIPSNWHZATWWAQ-UHFFFAOYSA-N
XLogP9.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 59.62
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 octadecyl carbonate?
The IUPAC name of 2-ethylhexyl octadecyl carbonate (CID 59502822) is 2-ethylhexyl octadecyl carbonate.
What is the SMILES notation for 2-ethylhexyl octadecyl carbonate?
The canonical SMILES for 2-ethylhexyl octadecyl carbonate is CCCCCCCCCCCCCCCCCCOC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl octadecyl carbonate?
The InChIKey is RIPSNWHZATWWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-27(28)30-25-26(6-3)23-8-5-2/h26H,4-25H2,1-3H3.
What are the key properties of 2-ethylhexyl octadecyl carbonate?
2-ethylhexyl octadecyl carbonate has a molecular weight of 426.73 g/mol, XLogP of 9.62, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl octadecyl carbonate is sourced from PubChem (CID 59502822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).