butyl 2-ethylhexyl carbonate

C13H26O3 — CID 91693071

IUPACbutyl 2-ethylhexyl carbonate
SMILESCCCCOC(=O)OCC(CC)CCCC
InChIInChI=1S/C13H26O3/c1-4-7-9-12(6-3)11-16-13(14)15-10-8-5-2/h12H,4-11H2,1-3H3
InChIKeyDGCRQNVSIHHFIC-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.16
Rot. Bonds9

About butyl 2-ethylhexyl carbonate

butyl 2-ethylhexyl carbonate (PubChem CID 91693071) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is butyl 2-ethylhexyl carbonate.

Molecular Properties

Compound Namebutyl 2-ethylhexyl carbonate
PubChem CID91693071
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Namebutyl 2-ethylhexyl carbonate
SMILESCCCCOC(=O)OCC(CC)CCCC
InChIInChI=1S/C13H26O3/c1-4-7-9-12(6-3)11-16-13(14)15-10-8-5-2/h12H,4-11H2,1-3H3
InChIKeyDGCRQNVSIHHFIC-UHFFFAOYSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.16
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 butyl 2-ethylhexyl carbonate?
The IUPAC name of butyl 2-ethylhexyl carbonate (CID 91693071) is butyl 2-ethylhexyl carbonate.
What is the SMILES notation for butyl 2-ethylhexyl carbonate?
The canonical SMILES for butyl 2-ethylhexyl carbonate is CCCCOC(=O)OCC(CC)CCCC.
What is the InChIKey of butyl 2-ethylhexyl carbonate?
The InChIKey is DGCRQNVSIHHFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-4-7-9-12(6-3)11-16-13(14)15-10-8-5-2/h12H,4-11H2,1-3H3.
What are the key properties of butyl 2-ethylhexyl carbonate?
butyl 2-ethylhexyl carbonate has a molecular weight of 230.35 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-ethylhexyl carbonate is sourced from PubChem (CID 91693071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).