methane;propane-1,1-diol

C4H12O2 — CID 157390682

IUPACmethane;propane-1,1-diol
SMILESC.CCC(O)O
InChIInChI=1S/C3H8O2.CH4/c1-2-3(4)5;/h3-5H,2H2,1H3;1H4
InChIKeyBLYSGEDGZJGMQX-UHFFFAOYSA-N
MW92.14 g/mol
LogP0.34
Rot. Bonds1

About methane;propane-1,1-diol

methane;propane-1,1-diol (PubChem CID 157390682) has the molecular formula C4H12O2 and a molecular weight of 92.14 g/mol. Its IUPAC name is methane;propane-1,1-diol.

Molecular Properties

Compound Namemethane;propane-1,1-diol
PubChem CID157390682
Molecular FormulaC4H12O2
Molecular Weight92.14 g/mol
Exact Mass92.08
IUPAC Namemethane;propane-1,1-diol
SMILESC.CCC(O)O
InChIInChI=1S/C3H8O2.CH4/c1-2-3(4)5;/h3-5H,2H2,1H3;1H4
InChIKeyBLYSGEDGZJGMQX-UHFFFAOYSA-N
XLogP0.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.14
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methane;propane-1,1-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

molecular iodine;propane-1,1-diol
CID 141479363
ethanamine;propane-1,1-diol
CID 90422212
bis(propane-1,1-diol);bis(propan-1-ol)
CID 159811925
butane-1,4-diol;propane-1,1-diol
CID 122480179
butane-1,2-diol;propane-1,1-diol
CID 87697932
2-aminoethanol;propane-1,1-diol
CID 88518162
pentan-3-ol
CID 11428
1-methoxypropane;propane-1,1-diol
CID 174611080
butane-1,2-diol;methane
CID 158754649
butan-2-ol;methane;pentan-3-ol
CID 160881005
carbamoylurea;propane-1,1-diol
CID 174530984
methoxymethane;propane-1,1-diol;propanoic acid
CID 174468940

Frequently Asked Questions

What is the IUPAC name of methane;propane-1,1-diol?
The IUPAC name of methane;propane-1,1-diol (CID 157390682) is methane;propane-1,1-diol.
What is the SMILES notation for methane;propane-1,1-diol?
The canonical SMILES for methane;propane-1,1-diol is C.CCC(O)O.
What is the InChIKey of methane;propane-1,1-diol?
The InChIKey is BLYSGEDGZJGMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.CH4/c1-2-3(4)5;/h3-5H,2H2,1H3;1H4.
What are the key properties of methane;propane-1,1-diol?
methane;propane-1,1-diol has a molecular weight of 92.14 g/mol, XLogP of 0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;propane-1,1-diol is sourced from PubChem (CID 157390682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).