propyl 2,3-dihydroxypropanoate

C6H12O4 — CID 18678010

IUPACpropyl 2,3-dihydroxypropanoate
SMILESCCCOC(=O)C(O)CO
InChIInChI=1S/C6H12O4/c1-2-3-10-6(9)5(8)4-7/h5,7-8H,2-4H2,1H3
InChIKeySFNVWNJSIUCHES-UHFFFAOYSA-N
MW148.16 g/mol
LogP-0.71
Rot. Bonds4

About propyl 2,3-dihydroxypropanoate

propyl 2,3-dihydroxypropanoate (PubChem CID 18678010) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is propyl 2,3-dihydroxypropanoate.

Molecular Properties

Compound Namepropyl 2,3-dihydroxypropanoate
PubChem CID18678010
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Namepropyl 2,3-dihydroxypropanoate
SMILESCCCOC(=O)C(O)CO
InChIInChI=1S/C6H12O4/c1-2-3-10-6(9)5(8)4-7/h5,7-8H,2-4H2,1H3
InChIKeySFNVWNJSIUCHES-UHFFFAOYSA-N
XLogP-0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 2,3-dihydroxypropanoate?
The IUPAC name of propyl 2,3-dihydroxypropanoate (CID 18678010) is propyl 2,3-dihydroxypropanoate.
What is the SMILES notation for propyl 2,3-dihydroxypropanoate?
The canonical SMILES for propyl 2,3-dihydroxypropanoate is CCCOC(=O)C(O)CO.
What is the InChIKey of propyl 2,3-dihydroxypropanoate?
The InChIKey is SFNVWNJSIUCHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4/c1-2-3-10-6(9)5(8)4-7/h5,7-8H,2-4H2,1H3.
What are the key properties of propyl 2,3-dihydroxypropanoate?
propyl 2,3-dihydroxypropanoate has a molecular weight of 148.16 g/mol, XLogP of -0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,3-dihydroxypropanoate is sourced from PubChem (CID 18678010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).