1,3-dihydroxy(113C)propan-2-one

C3H6O3 — CID 123336486

IUPAC1,3-dihydroxy(113C)propan-2-one
SMILESO=C(CO)[13CH2]O
InChIInChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2/i1+1
InChIKeyRXKJFZQQPQGTFL-OUBTZVSYSA-N
MW91.07 g/mol
LogP-1.46
Rot. Bonds2

About 1,3-dihydroxy(113C)propan-2-one

1,3-dihydroxy(113C)propan-2-one (PubChem CID 123336486) has the molecular formula C3H6O3 and a molecular weight of 91.07 g/mol. Its IUPAC name is 1,3-dihydroxy(113C)propan-2-one.

Molecular Properties

Compound Name1,3-dihydroxy(113C)propan-2-one
PubChem CID123336486
Molecular FormulaC3H6O3
Molecular Weight91.07 g/mol
Exact Mass91.04
IUPAC Name1,3-dihydroxy(113C)propan-2-one
SMILESO=C(CO)[13CH2]O
InChIInChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2/i1+1
InChIKeyRXKJFZQQPQGTFL-OUBTZVSYSA-N
XLogP-1.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.07
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy(113C)propan-2-one?
The IUPAC name of 1,3-dihydroxy(113C)propan-2-one (CID 123336486) is 1,3-dihydroxy(113C)propan-2-one.
What is the SMILES notation for 1,3-dihydroxy(113C)propan-2-one?
The canonical SMILES for 1,3-dihydroxy(113C)propan-2-one is O=C(CO)[13CH2]O.
What is the InChIKey of 1,3-dihydroxy(113C)propan-2-one?
The InChIKey is RXKJFZQQPQGTFL-OUBTZVSYSA-N. The full InChI is InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2/i1+1.
What are the key properties of 1,3-dihydroxy(113C)propan-2-one?
1,3-dihydroxy(113C)propan-2-one has a molecular weight of 91.07 g/mol, XLogP of -1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy(113C)propan-2-one is sourced from PubChem (CID 123336486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).