butane-1,4-diol;propane-1,1-diol

C7H18O4 — CID 122480179

IUPACbutane-1,4-diol;propane-1,1-diol
SMILESCCC(O)O.OCCCCO
InChIInChI=1S/C4H10O2.C3H8O2/c5-3-1-2-4-6;1-2-3(4)5/h5-6H,1-4H2;3-5H,2H2,1H3
InChIKeySNJTUYVJQTTXKH-UHFFFAOYSA-N
MW166.22 g/mol
LogP-0.54
Rot. Bonds4

About butane-1,4-diol;propane-1,1-diol

butane-1,4-diol;propane-1,1-diol (PubChem CID 122480179) has the molecular formula C7H18O4 and a molecular weight of 166.22 g/mol. Its IUPAC name is butane-1,4-diol;propane-1,1-diol.

Molecular Properties

Compound Namebutane-1,4-diol;propane-1,1-diol
PubChem CID122480179
Molecular FormulaC7H18O4
Molecular Weight166.22 g/mol
Exact Mass166.12
IUPAC Namebutane-1,4-diol;propane-1,1-diol
SMILESCCC(O)O.OCCCCO
InChIInChI=1S/C4H10O2.C3H8O2/c5-3-1-2-4-6;1-2-3(4)5/h5-6H,1-4H2;3-5H,2H2,1H3
InChIKeySNJTUYVJQTTXKH-UHFFFAOYSA-N
XLogP-0.54
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(propane-1,1-diol);bis(propan-1-ol)
CID 159811925
methane;propane-1,1-diol
CID 157390682
2-aminoethanol;propane-1,1-diol
CID 88518162
(5R)-heptane-1,5-diol
CID 170849468
undecane-1,9-diol
CID 56629636
decane-1,8-diol
CID 160857478
icosane-1,18-diol
CID 87114916
octane-1,6-diol
CID 159745348
molecular iodine;propane-1,1-diol
CID 141479363
butane;butane-1,4-diol
CID 160786697
butane-1,1-diol;octan-1-ol
CID 174828362
potassium;butane-1,4-diol;ethanol;hydride
CID 173460715

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;propane-1,1-diol?
The IUPAC name of butane-1,4-diol;propane-1,1-diol (CID 122480179) is butane-1,4-diol;propane-1,1-diol.
What is the SMILES notation for butane-1,4-diol;propane-1,1-diol?
The canonical SMILES for butane-1,4-diol;propane-1,1-diol is CCC(O)O.OCCCCO.
What is the InChIKey of butane-1,4-diol;propane-1,1-diol?
The InChIKey is SNJTUYVJQTTXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C3H8O2/c5-3-1-2-4-6;1-2-3(4)5/h5-6H,1-4H2;3-5H,2H2,1H3.
What are the key properties of butane-1,4-diol;propane-1,1-diol?
butane-1,4-diol;propane-1,1-diol has a molecular weight of 166.22 g/mol, XLogP of -0.54, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;propane-1,1-diol is sourced from PubChem (CID 122480179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).