dodecyl 2-ethylhexyl carbonate

C21H42O3 — CID 91693128

IUPACdodecyl 2-ethylhexyl carbonate
SMILESCCCCCCCCCCCCOC(=O)OCC(CC)CCCC
InChIInChI=1S/C21H42O3/c1-4-7-9-10-11-12-13-14-15-16-18-23-21(22)24-19-20(6-3)17-8-5-2/h20H,4-19H2,1-3H3
InChIKeyIACNBKMHIJAJGQ-UHFFFAOYSA-N
MW342.56 g/mol
LogP7.28
Rot. Bonds17

About dodecyl 2-ethylhexyl carbonate

dodecyl 2-ethylhexyl carbonate (PubChem CID 91693128) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is dodecyl 2-ethylhexyl carbonate.

Molecular Properties

Compound Namedodecyl 2-ethylhexyl carbonate
PubChem CID91693128
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Namedodecyl 2-ethylhexyl carbonate
SMILESCCCCCCCCCCCCOC(=O)OCC(CC)CCCC
InChIInChI=1S/C21H42O3/c1-4-7-9-10-11-12-13-14-15-16-18-23-21(22)24-19-20(6-3)17-8-5-2/h20H,4-19H2,1-3H3
InChIKeyIACNBKMHIJAJGQ-UHFFFAOYSA-N
XLogP7.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 57.28
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 dodecyl 2-ethylhexyl carbonate?
The IUPAC name of dodecyl 2-ethylhexyl carbonate (CID 91693128) is dodecyl 2-ethylhexyl carbonate.
What is the SMILES notation for dodecyl 2-ethylhexyl carbonate?
The canonical SMILES for dodecyl 2-ethylhexyl carbonate is CCCCCCCCCCCCOC(=O)OCC(CC)CCCC.
What is the InChIKey of dodecyl 2-ethylhexyl carbonate?
The InChIKey is IACNBKMHIJAJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-4-7-9-10-11-12-13-14-15-16-18-23-21(22)24-19-20(6-3)17-8-5-2/h20H,4-19H2,1-3H3.
What are the key properties of dodecyl 2-ethylhexyl carbonate?
dodecyl 2-ethylhexyl carbonate has a molecular weight of 342.56 g/mol, XLogP of 7.28, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-ethylhexyl carbonate is sourced from PubChem (CID 91693128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).