propanoic acid;1-propoxypropan-2-ol

C9H20O4 — CID 87505048

IUPACpropanoic acid;1-propoxypropan-2-ol
SMILESCCC(=O)O.CCCOCC(C)O
InChIInChI=1S/C6H14O2.C3H6O2/c1-3-4-8-5-6(2)7;1-2-3(4)5/h6-7H,3-5H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyGLACHQINNNKHJR-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.27
Rot. Bonds5

About propanoic acid;1-propoxypropan-2-ol

propanoic acid;1-propoxypropan-2-ol (PubChem CID 87505048) has the molecular formula C9H20O4 and a molecular weight of 192.25 g/mol. Its IUPAC name is propanoic acid;1-propoxypropan-2-ol.

Molecular Properties

Compound Namepropanoic acid;1-propoxypropan-2-ol
PubChem CID87505048
Molecular FormulaC9H20O4
Molecular Weight192.25 g/mol
Exact Mass192.14
IUPAC Namepropanoic acid;1-propoxypropan-2-ol
SMILESCCC(=O)O.CCCOCC(C)O
InChIInChI=1S/C6H14O2.C3H6O2/c1-3-4-8-5-6(2)7;1-2-3(4)5/h6-7H,3-5H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyGLACHQINNNKHJR-UHFFFAOYSA-N
XLogP1.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butoxypropan-2-ol;propanoic acid
CID 87504807
(2S)-1-butoxypropan-2-ol
CID 54289557
butanedioic acid;1-(2-hydroxyethoxy)hexan-2-ol;1-(2-hydroxyethoxy)propan-2-ol
CID 161461664
bis[2-(2-hydroxypropoxy)ethyl] carbonate
CID 141093104
(2S)-1-octoxypropan-2-ol
CID 55250295
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;propanoic acid;1-propoxypropane
CID 87832524
1-tridecoxypropan-2-ol
CID 19798268
carboxymethyl-(2-hydroxy-3-propoxypropyl)-dimethylazanium
CID 21014970
2-hydroxybutanedioic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol
CID 87459126
carboxymethyl-hydroxy-(2-hydroxy-3-propoxypropyl)-methylazanium
CID 58868622
propyl 2-methyl-3-propoxypropanoate
CID 54511577
1-butoxypropan-2-ol;1-hexoxypropan-2-ol
CID 158093750

Frequently Asked Questions

What is the IUPAC name of propanoic acid;1-propoxypropan-2-ol?
The IUPAC name of propanoic acid;1-propoxypropan-2-ol (CID 87505048) is propanoic acid;1-propoxypropan-2-ol.
What is the SMILES notation for propanoic acid;1-propoxypropan-2-ol?
The canonical SMILES for propanoic acid;1-propoxypropan-2-ol is CCC(=O)O.CCCOCC(C)O.
What is the InChIKey of propanoic acid;1-propoxypropan-2-ol?
The InChIKey is GLACHQINNNKHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C3H6O2/c1-3-4-8-5-6(2)7;1-2-3(4)5/h6-7H,3-5H2,1-2H3;2H2,1H3,(H,4,5).
What are the key properties of propanoic acid;1-propoxypropan-2-ol?
propanoic acid;1-propoxypropan-2-ol has a molecular weight of 192.25 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;1-propoxypropan-2-ol is sourced from PubChem (CID 87505048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).