methanediol;propane-1,1-diol

C4H12O4 — CID 19433398

IUPACmethanediol;propane-1,1-diol
SMILESCCC(O)O.OCO
InChIInChI=1S/C3H8O2.CH4O2/c1-2-3(4)5;2-1-3/h3-5H,2H2,1H3;2-3H,1H2
InChIKeyRTQPSWNFCXXBGL-UHFFFAOYSA-N
MW124.14 g/mol
LogP-1.36
Rot. Bonds1

About methanediol;propane-1,1-diol

methanediol;propane-1,1-diol (PubChem CID 19433398) has the molecular formula C4H12O4 and a molecular weight of 124.14 g/mol. Its IUPAC name is methanediol;propane-1,1-diol.

Molecular Properties

Compound Namemethanediol;propane-1,1-diol
PubChem CID19433398
Molecular FormulaC4H12O4
Molecular Weight124.14 g/mol
Exact Mass124.07
IUPAC Namemethanediol;propane-1,1-diol
SMILESCCC(O)O.OCO
InChIInChI=1S/C3H8O2.CH4O2/c1-2-3(4)5;2-1-3/h3-5H,2H2,1H3;2-3H,1H2
InChIKeyRTQPSWNFCXXBGL-UHFFFAOYSA-N
XLogP-1.36
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanediol;propane-1,1-diol?
The IUPAC name of methanediol;propane-1,1-diol (CID 19433398) is methanediol;propane-1,1-diol.
What is the SMILES notation for methanediol;propane-1,1-diol?
The canonical SMILES for methanediol;propane-1,1-diol is CCC(O)O.OCO.
What is the InChIKey of methanediol;propane-1,1-diol?
The InChIKey is RTQPSWNFCXXBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.CH4O2/c1-2-3(4)5;2-1-3/h3-5H,2H2,1H3;2-3H,1H2.
What are the key properties of methanediol;propane-1,1-diol?
methanediol;propane-1,1-diol has a molecular weight of 124.14 g/mol, XLogP of -1.36, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanediol;propane-1,1-diol is sourced from PubChem (CID 19433398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).