butane-1,1-diol;hydrate

C4H12O3 — CID 87459661

IUPACbutane-1,1-diol;hydrate
SMILESCCCC(O)O.O
InChIInChI=1S/C4H10O2.H2O/c1-2-3-4(5)6;/h4-6H,2-3H2,1H3;1H2
InChIKeyMYPSBADOCOOMKL-UHFFFAOYSA-N
MW108.14 g/mol
LogP-0.73
Rot. Bonds2

About butane-1,1-diol;hydrate

butane-1,1-diol;hydrate (PubChem CID 87459661) has the molecular formula C4H12O3 and a molecular weight of 108.14 g/mol. Its IUPAC name is butane-1,1-diol;hydrate.

Molecular Properties

Compound Namebutane-1,1-diol;hydrate
PubChem CID87459661
Molecular FormulaC4H12O3
Molecular Weight108.14 g/mol
Exact Mass108.08
IUPAC Namebutane-1,1-diol;hydrate
SMILESCCCC(O)O.O
InChIInChI=1S/C4H10O2.H2O/c1-2-3-4(5)6;/h4-6H,2-3H2,1H3;1H2
InChIKeyMYPSBADOCOOMKL-UHFFFAOYSA-N
XLogP-0.73
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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;hydrate?
The IUPAC name of butane-1,1-diol;hydrate (CID 87459661) is butane-1,1-diol;hydrate.
What is the SMILES notation for butane-1,1-diol;hydrate?
The canonical SMILES for butane-1,1-diol;hydrate is CCCC(O)O.O.
What is the InChIKey of butane-1,1-diol;hydrate?
The InChIKey is MYPSBADOCOOMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.H2O/c1-2-3-4(5)6;/h4-6H,2-3H2,1H3;1H2.
What are the key properties of butane-1,1-diol;hydrate?
butane-1,1-diol;hydrate has a molecular weight of 108.14 g/mol, XLogP of -0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;hydrate is sourced from PubChem (CID 87459661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).