butane-1,1-diol;methanediol

C5H14O4 — CID 19433394

IUPACbutane-1,1-diol;methanediol
SMILESCCCC(O)O.OCO
InChIInChI=1S/C4H10O2.CH4O2/c1-2-3-4(5)6;2-1-3/h4-6H,2-3H2,1H3;2-3H,1H2
InChIKeyVWSRIEFRUVHPSL-UHFFFAOYSA-N
MW138.16 g/mol
LogP-0.97
Rot. Bonds2

About butane-1,1-diol;methanediol

butane-1,1-diol;methanediol (PubChem CID 19433394) has the molecular formula C5H14O4 and a molecular weight of 138.16 g/mol. Its IUPAC name is butane-1,1-diol;methanediol.

Molecular Properties

Compound Namebutane-1,1-diol;methanediol
PubChem CID19433394
Molecular FormulaC5H14O4
Molecular Weight138.16 g/mol
Exact Mass138.09
IUPAC Namebutane-1,1-diol;methanediol
SMILESCCCC(O)O.OCO
InChIInChI=1S/C4H10O2.CH4O2/c1-2-3-4(5)6;2-1-3/h4-6H,2-3H2,1H3;2-3H,1H2
InChIKeyVWSRIEFRUVHPSL-UHFFFAOYSA-N
XLogP-0.97
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.16
LogP ≤ 5-0.97
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 butane-1,1-diol;methanediol?
The IUPAC name of butane-1,1-diol;methanediol (CID 19433394) is butane-1,1-diol;methanediol.
What is the SMILES notation for butane-1,1-diol;methanediol?
The canonical SMILES for butane-1,1-diol;methanediol is CCCC(O)O.OCO.
What is the InChIKey of butane-1,1-diol;methanediol?
The InChIKey is VWSRIEFRUVHPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.CH4O2/c1-2-3-4(5)6;2-1-3/h4-6H,2-3H2,1H3;2-3H,1H2.
What are the key properties of butane-1,1-diol;methanediol?
butane-1,1-diol;methanediol has a molecular weight of 138.16 g/mol, XLogP of -0.97, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;methanediol is sourced from PubChem (CID 19433394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).