pentane-1,2-diol;propanoic acid

C8H18O4 — CID 71342512

IUPACpentane-1,2-diol;propanoic acid
SMILESCCC(=O)O.CCCC(O)CO
InChIInChI=1S/C5H12O2.C3H6O2/c1-2-3-5(7)4-6;1-2-3(4)5/h5-7H,2-4H2,1H3;2H2,1H3,(H,4,5)
InChIKeyKWHDMHMGNLCRLC-UHFFFAOYSA-N
MW178.23 g/mol
LogP0.62
Rot. Bonds4

About pentane-1,2-diol;propanoic acid

pentane-1,2-diol;propanoic acid (PubChem CID 71342512) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is pentane-1,2-diol;propanoic acid.

Molecular Properties

Compound Namepentane-1,2-diol;propanoic acid
PubChem CID71342512
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Namepentane-1,2-diol;propanoic acid
SMILESCCC(=O)O.CCCC(O)CO
InChIInChI=1S/C5H12O2.C3H6O2/c1-2-3-5(7)4-6;1-2-3(4)5/h5-7H,2-4H2,1H3;2H2,1H3,(H,4,5)
InChIKeyKWHDMHMGNLCRLC-UHFFFAOYSA-N
XLogP0.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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carbonic acid;octane-1,2-diol
CID 87196944
azane;propane-1,2-diol;propanoic acid
CID 175501884
decane-1,2-diol;decanoic acid
CID 174865520
acetic acid;octane-1,2-diol
CID 71443933
bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol
CID 162195278
magnesium;butanoic acid;hydride;propane-1,2,3-triol
CID 175320082
hexane-1,2-diol;2-methylprop-2-enoic acid
CID 126599636
(2R,4S)-2-deuterio-4,5-dihydroxypentanoic acid
CID 146029759
5,6-dihydroxyhexanoic acid
CID 15140307
(5S)-5,6-dihydroxyhexanoic acid
CID 88918822
tetrakis(hexanoic acid);bis(propane-1,2,3-triol)
CID 173047943

Frequently Asked Questions

What is the IUPAC name of pentane-1,2-diol;propanoic acid?
The IUPAC name of pentane-1,2-diol;propanoic acid (CID 71342512) is pentane-1,2-diol;propanoic acid.
What is the SMILES notation for pentane-1,2-diol;propanoic acid?
The canonical SMILES for pentane-1,2-diol;propanoic acid is CCC(=O)O.CCCC(O)CO.
What is the InChIKey of pentane-1,2-diol;propanoic acid?
The InChIKey is KWHDMHMGNLCRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.C3H6O2/c1-2-3-5(7)4-6;1-2-3(4)5/h5-7H,2-4H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of pentane-1,2-diol;propanoic acid?
pentane-1,2-diol;propanoic acid has a molecular weight of 178.23 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1,2-diol;propanoic acid is sourced from PubChem (CID 71342512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).