acetic acid;butanoic acid;2-(2-hydroxypropoxy)propan-1-ol

C12H26O7 — CID 87075600

IUPACacetic acid;butanoic acid;2-(2-hydroxypropoxy)propan-1-ol
SMILESCC(=O)O.CC(O)COC(C)CO.CCCC(=O)O
InChIInChI=1S/C6H14O3.C4H8O2.C2H4O2/c1-5(8)4-9-6(2)3-7;1-2-3-4(5)6;1-2(3)4/h5-8H,3-4H2,1-2H3;2-3H2,1H3,(H,5,6);1H3,(H,3,4)
InChIKeyBOAIFYFSYCWYRS-UHFFFAOYSA-N
MW282.33 g/mol
LogP0.73
Rot. Bonds6

About acetic acid;butanoic acid;2-(2-hydroxypropoxy)propan-1-ol

acetic acid;butanoic acid;2-(2-hydroxypropoxy)propan-1-ol (PubChem CID 87075600) has the molecular formula C12H26O7 and a molecular weight of 282.33 g/mol. Its IUPAC name is acetic acid;butanoic acid;2-(2-hydroxypropoxy)propan-1-ol.

Molecular Properties

Compound Nameacetic acid;butanoic acid;2-(2-hydroxypropoxy)propan-1-ol
PubChem CID87075600
Molecular FormulaC12H26O7
Molecular Weight282.33 g/mol
Exact Mass282.17
IUPAC Nameacetic acid;butanoic acid;2-(2-hydroxypropoxy)propan-1-ol
SMILESCC(=O)O.CC(O)COC(C)CO.CCCC(=O)O
InChIInChI=1S/C6H14O3.C4H8O2.C2H4O2/c1-5(8)4-9-6(2)3-7;1-2-3-4(5)6;1-2(3)4/h5-8H,3-4H2,1-2H3;2-3H2,1H3,(H,5,6);1H3,(H,3,4)
InChIKeyBOAIFYFSYCWYRS-UHFFFAOYSA-N
XLogP0.73
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;butanoic acid;2-(2-hydroxypropoxy)propan-1-ol?
The IUPAC name of acetic acid;butanoic acid;2-(2-hydroxypropoxy)propan-1-ol (CID 87075600) is acetic acid;butanoic acid;2-(2-hydroxypropoxy)propan-1-ol.
What is the SMILES notation for acetic acid;butanoic acid;2-(2-hydroxypropoxy)propan-1-ol?
The canonical SMILES for acetic acid;butanoic acid;2-(2-hydroxypropoxy)propan-1-ol is CC(=O)O.CC(O)COC(C)CO.CCCC(=O)O.
What is the InChIKey of acetic acid;butanoic acid;2-(2-hydroxypropoxy)propan-1-ol?
The InChIKey is BOAIFYFSYCWYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C4H8O2.C2H4O2/c1-5(8)4-9-6(2)3-7;1-2-3-4(5)6;1-2(3)4/h5-8H,3-4H2,1-2H3;2-3H2,1H3,(H,5,6);1H3,(H,3,4).
What are the key properties of acetic acid;butanoic acid;2-(2-hydroxypropoxy)propan-1-ol?
acetic acid;butanoic acid;2-(2-hydroxypropoxy)propan-1-ol has a molecular weight of 282.33 g/mol, XLogP of 0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butanoic acid;2-(2-hydroxypropoxy)propan-1-ol is sourced from PubChem (CID 87075600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).