propan-2-yl propanoate

C6H12O2 — CID 12508

IUPACpropan-2-yl propanoate
SMILESCCC(=O)OC(C)C
InChIInChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3
InChIKeyIJMWOMHMDSDKGK-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.35
Rot. Bonds2

About propan-2-yl propanoate

propan-2-yl propanoate (PubChem CID 12508) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is propan-2-yl propanoate.

Molecular Properties

Compound Namepropan-2-yl propanoate
PubChem CID12508
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Namepropan-2-yl propanoate
SMILESCCC(=O)OC(C)C
InChIInChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3
InChIKeyIJMWOMHMDSDKGK-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl propanoate?
The IUPAC name of propan-2-yl propanoate (CID 12508) is propan-2-yl propanoate.
What is the SMILES notation for propan-2-yl propanoate?
The canonical SMILES for propan-2-yl propanoate is CCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl propanoate?
The InChIKey is IJMWOMHMDSDKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3.
What are the key properties of propan-2-yl propanoate?
propan-2-yl propanoate has a molecular weight of 116.16 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl propanoate is sourced from PubChem (CID 12508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).