butane-1,2-diol;propane-1,1-diol

C7H18O4 — CID 87697932

IUPACbutane-1,2-diol;propane-1,1-diol
SMILESCCC(O)CO.CCC(O)O
InChIInChI=1S/C4H10O2.C3H8O2/c1-2-4(6)3-5;1-2-3(4)5/h4-6H,2-3H2,1H3;3-5H,2H2,1H3
InChIKeyQRLIBUQZWOLDDV-UHFFFAOYSA-N
MW166.22 g/mol
LogP-0.54
Rot. Bonds3

About butane-1,2-diol;propane-1,1-diol

butane-1,2-diol;propane-1,1-diol (PubChem CID 87697932) has the molecular formula C7H18O4 and a molecular weight of 166.22 g/mol. Its IUPAC name is butane-1,2-diol;propane-1,1-diol.

Molecular Properties

Compound Namebutane-1,2-diol;propane-1,1-diol
PubChem CID87697932
Molecular FormulaC7H18O4
Molecular Weight166.22 g/mol
Exact Mass166.12
IUPAC Namebutane-1,2-diol;propane-1,1-diol
SMILESCCC(O)CO.CCC(O)O
InChIInChI=1S/C4H10O2.C3H8O2/c1-2-4(6)3-5;1-2-3(4)5/h4-6H,2-3H2,1H3;3-5H,2H2,1H3
InChIKeyQRLIBUQZWOLDDV-UHFFFAOYSA-N
XLogP-0.54
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 5-0.54
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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Related Compounds

butane-1,2-diol;methane
CID 158754649
butane-1,2-diol;hydrochloride
CID 141185193
acetic acid;butane-1,2-diol
CID 71357816
butane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol
CID 160827501
butane-1,2-diol;bis(nitric acid)
CID 86200178
butane-1,2-diol;2-hydroxypropanoic acid
CID 161003332
methane;propane-1,1-diol
CID 157390682
pentan-3-ol
CID 11428
butane-1,2-diol;bis(trifluoromethanesulfonic acid)
CID 87128154
bis(propane-1,1-diol);bis(propan-1-ol)
CID 159811925
decane-1,2,8-triol
CID 88722169
pentan-3-ol;dihydrochloride
CID 141116397

Frequently Asked Questions

What is the IUPAC name of butane-1,2-diol;propane-1,1-diol?
The IUPAC name of butane-1,2-diol;propane-1,1-diol (CID 87697932) is butane-1,2-diol;propane-1,1-diol.
What is the SMILES notation for butane-1,2-diol;propane-1,1-diol?
The canonical SMILES for butane-1,2-diol;propane-1,1-diol is CCC(O)CO.CCC(O)O.
What is the InChIKey of butane-1,2-diol;propane-1,1-diol?
The InChIKey is QRLIBUQZWOLDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C3H8O2/c1-2-4(6)3-5;1-2-3(4)5/h4-6H,2-3H2,1H3;3-5H,2H2,1H3.
What are the key properties of butane-1,2-diol;propane-1,1-diol?
butane-1,2-diol;propane-1,1-diol has a molecular weight of 166.22 g/mol, XLogP of -0.54, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2-diol;propane-1,1-diol is sourced from PubChem (CID 87697932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).