ethane-1,2-diol;formic acid;1-propoxypropane

C9H22O5 — CID 87831538

IUPACethane-1,2-diol;formic acid;1-propoxypropane
SMILESCCCOCCC.O=CO.OCCO
InChIInChI=1S/C6H14O.C2H6O2.CH2O2/c1-3-5-7-6-4-2;3-1-2-4;2-1-3/h3-6H2,1-2H3;3-4H,1-2H2;1H,(H,2,3)
InChIKeyPCZVUUFRPGNLHR-UHFFFAOYSA-N
MW210.27 g/mol
LogP0.49
Rot. Bonds5

About ethane-1,2-diol;formic acid;1-propoxypropane

ethane-1,2-diol;formic acid;1-propoxypropane (PubChem CID 87831538) has the molecular formula C9H22O5 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethane-1,2-diol;formic acid;1-propoxypropane.

Molecular Properties

Compound Nameethane-1,2-diol;formic acid;1-propoxypropane
PubChem CID87831538
Molecular FormulaC9H22O5
Molecular Weight210.27 g/mol
Exact Mass210.15
IUPAC Nameethane-1,2-diol;formic acid;1-propoxypropane
SMILESCCCOCCC.O=CO.OCCO
InChIInChI=1S/C6H14O.C2H6O2.CH2O2/c1-3-5-7-6-4-2;3-1-2-4;2-1-3/h3-6H2,1-2H3;3-4H,1-2H2;1H,(H,2,3)
InChIKeyPCZVUUFRPGNLHR-UHFFFAOYSA-N
XLogP0.49
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diol;methane;1-propoxypropane
CID 19065615
acetic acid;ethane-1,2-diol;1-propoxypropane
CID 87173369
formic acid;propan-1-ol
CID 87192907
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 20613004
bis(propan-1-ol);bis(2-propoxyethanol)
CID 157411921
calcium;hydride;2-propoxyethanol
CID 174734380
3-[3-(3-propoxypropoxy)propoxy]propan-1-ol
CID 4249185
2-[2-(2-hydroxyethoxy)ethoxy]ethyl acetate;1-propoxypropane
CID 87238314
4-hydroxybutyl acetate;1-propoxypropane
CID 87513978
butane-1,4-diol;isocyanic acid;1-propoxypropane
CID 174836225
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;propanoic acid;1-propoxypropane
CID 87832524
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
CID 118348553

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;formic acid;1-propoxypropane?
The IUPAC name of ethane-1,2-diol;formic acid;1-propoxypropane (CID 87831538) is ethane-1,2-diol;formic acid;1-propoxypropane.
What is the SMILES notation for ethane-1,2-diol;formic acid;1-propoxypropane?
The canonical SMILES for ethane-1,2-diol;formic acid;1-propoxypropane is CCCOCCC.O=CO.OCCO.
What is the InChIKey of ethane-1,2-diol;formic acid;1-propoxypropane?
The InChIKey is PCZVUUFRPGNLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C2H6O2.CH2O2/c1-3-5-7-6-4-2;3-1-2-4;2-1-3/h3-6H2,1-2H3;3-4H,1-2H2;1H,(H,2,3).
What are the key properties of ethane-1,2-diol;formic acid;1-propoxypropane?
ethane-1,2-diol;formic acid;1-propoxypropane has a molecular weight of 210.27 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;formic acid;1-propoxypropane is sourced from PubChem (CID 87831538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).