dibutan-2-yl carbonate

C9H18O3 — CID 545724

IUPACdibutan-2-yl carbonate
SMILESCCC(C)OC(=O)OC(C)CC
InChIInChI=1S/C9H18O3/c1-5-7(3)11-9(10)12-8(4)6-2/h7-8H,5-6H2,1-4H3
InChIKeyRYRWDTRXCNOMOJ-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.74
Rot. Bonds4

About dibutan-2-yl carbonate

dibutan-2-yl carbonate (PubChem CID 545724) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is dibutan-2-yl carbonate.

Molecular Properties

Compound Namedibutan-2-yl carbonate
PubChem CID545724
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namedibutan-2-yl carbonate
SMILESCCC(C)OC(=O)OC(C)CC
InChIInChI=1S/C9H18O3/c1-5-7(3)11-9(10)12-8(4)6-2/h7-8H,5-6H2,1-4H3
InChIKeyRYRWDTRXCNOMOJ-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl carbonate?
The IUPAC name of dibutan-2-yl carbonate (CID 545724) is dibutan-2-yl carbonate.
What is the SMILES notation for dibutan-2-yl carbonate?
The canonical SMILES for dibutan-2-yl carbonate is CCC(C)OC(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl carbonate?
The InChIKey is RYRWDTRXCNOMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-7(3)11-9(10)12-8(4)6-2/h7-8H,5-6H2,1-4H3.
What are the key properties of dibutan-2-yl carbonate?
dibutan-2-yl carbonate has a molecular weight of 174.24 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl carbonate is sourced from PubChem (CID 545724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).