(1,2,3-13C3)propane-1,3-diol

C3H8O2 — CID 71309239

IUPAC(1,2,3-13C3)propane-1,3-diol
SMILESO[13CH2][13CH2][13CH2]O
InChIInChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2/i1+1,2+1,3+1
InChIKeyYPFDHNVEDLHUCE-VMIGTVKRSA-N
MW79.07 g/mol
LogP-0.64
Rot. Bonds2

About (1,2,3-13C3)propane-1,3-diol

(1,2,3-13C3)propane-1,3-diol (PubChem CID 71309239) has the molecular formula C3H8O2 and a molecular weight of 79.07 g/mol. Its IUPAC name is (1,2,3-13C3)propane-1,3-diol.

Molecular Properties

Compound Name(1,2,3-13C3)propane-1,3-diol
PubChem CID71309239
Molecular FormulaC3H8O2
Molecular Weight79.07 g/mol
Exact Mass79.06
IUPAC Name(1,2,3-13C3)propane-1,3-diol
SMILESO[13CH2][13CH2][13CH2]O
InChIInChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2/i1+1,2+1,3+1
InChIKeyYPFDHNVEDLHUCE-VMIGTVKRSA-N
XLogP-0.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50079.07
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-Propanediol
CID 10442
3-Methoxy-1-propanol
CID 74116
3,3'-Dihydroxydipropyl ether
CID 32857
Trimethylolmethane
CID 78432
2-Fluoro-1,3-propanediol
CID 67986
3-(Aminooxy)propan-1-ol
CID 12770639
Propane-1,1,1,3-tetrol
CID 20476267
1,1,3-Propanetriol
CID 11392857
1,2-Ethane-(2H4)diol
CID 12201648
Propane-1,3-diol, sodium salt
CID 23678824
3-(3-Hydroxypropylditellanyl)propan-1-ol
CID 10872417
3-(3-Hydroxypropyltellanyl)propan-1-ol
CID 11593963

Frequently Asked Questions

What is the IUPAC name of (1,2,3-13C3)propane-1,3-diol?
The IUPAC name of (1,2,3-13C3)propane-1,3-diol (CID 71309239) is (1,2,3-13C3)propane-1,3-diol.
What is the SMILES notation for (1,2,3-13C3)propane-1,3-diol?
The canonical SMILES for (1,2,3-13C3)propane-1,3-diol is O[13CH2][13CH2][13CH2]O.
What is the InChIKey of (1,2,3-13C3)propane-1,3-diol?
The InChIKey is YPFDHNVEDLHUCE-VMIGTVKRSA-N. The full InChI is InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2/i1+1,2+1,3+1.
What are the key properties of (1,2,3-13C3)propane-1,3-diol?
(1,2,3-13C3)propane-1,3-diol has a molecular weight of 79.07 g/mol, XLogP of -0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3-13C3)propane-1,3-diol is sourced from PubChem (CID 71309239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).