propane;propan-2-yl acetate

C8H18O2 — CID 23325886

IUPACpropane;propan-2-yl acetate
SMILESCC(=O)OC(C)C.CCC
InChIInChI=1S/C5H10O2.C3H8/c1-4(2)7-5(3)6;1-3-2/h4H,1-3H3;3H2,1-2H3
InChIKeyMETLNPHWMWGIEZ-UHFFFAOYSA-N
MW146.23 g/mol
LogP2.37
Rot. Bonds1

About propane;propan-2-yl acetate

propane;propan-2-yl acetate (PubChem CID 23325886) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is propane;propan-2-yl acetate.

Molecular Properties

Compound Namepropane;propan-2-yl acetate
PubChem CID23325886
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Namepropane;propan-2-yl acetate
SMILESCC(=O)OC(C)C.CCC
InChIInChI=1S/C5H10O2.C3H8/c1-4(2)7-5(3)6;1-3-2/h4H,1-3H3;3H2,1-2H3
InChIKeyMETLNPHWMWGIEZ-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propane;propan-2-yl acetate?
The IUPAC name of propane;propan-2-yl acetate (CID 23325886) is propane;propan-2-yl acetate.
What is the SMILES notation for propane;propan-2-yl acetate?
The canonical SMILES for propane;propan-2-yl acetate is CC(=O)OC(C)C.CCC.
What is the InChIKey of propane;propan-2-yl acetate?
The InChIKey is METLNPHWMWGIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C3H8/c1-4(2)7-5(3)6;1-3-2/h4H,1-3H3;3H2,1-2H3.
What are the key properties of propane;propan-2-yl acetate?
propane;propan-2-yl acetate has a molecular weight of 146.23 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propane;propan-2-yl acetate is sourced from PubChem (CID 23325886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).