butane-1,1-diol;ethoxyethane;propane-1,2,3-triol

C11H28O6 — CID 87275832

IUPACbutane-1,1-diol;ethoxyethane;propane-1,2,3-triol
SMILESCCCC(O)O.CCOCC.OCC(O)CO
InChIInChI=1S/C4H10O2.C4H10O.C3H8O3/c1-2-3-4(5)6;1-3-5-4-2;4-1-3(6)2-5/h4-6H,2-3H2,1H3;3-4H2,1-2H3;3-6H,1-2H2
InChIKeyWNRYHMUGHXWJFP-UHFFFAOYSA-N
MW256.34 g/mol
LogP-0.53
Rot. Bonds6

About butane-1,1-diol;ethoxyethane;propane-1,2,3-triol

butane-1,1-diol;ethoxyethane;propane-1,2,3-triol (PubChem CID 87275832) has the molecular formula C11H28O6 and a molecular weight of 256.34 g/mol. Its IUPAC name is butane-1,1-diol;ethoxyethane;propane-1,2,3-triol.

Molecular Properties

Compound Namebutane-1,1-diol;ethoxyethane;propane-1,2,3-triol
PubChem CID87275832
Molecular FormulaC11H28O6
Molecular Weight256.34 g/mol
Exact Mass256.19
IUPAC Namebutane-1,1-diol;ethoxyethane;propane-1,2,3-triol
SMILESCCCC(O)O.CCOCC.OCC(O)CO
InChIInChI=1S/C4H10O2.C4H10O.C3H8O3/c1-2-3-4(5)6;1-3-5-4-2;4-1-3(6)2-5/h4-6H,2-3H2,1H3;3-4H2,1-2H3;3-6H,1-2H2
InChIKeyWNRYHMUGHXWJFP-UHFFFAOYSA-N
XLogP-0.53
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethoxyethane;decakis(propane-1,2,3-triol)
CID 173290324
ethene;ethoxyethane;propane-1,2,3-triol
CID 175604440
ethoxyethane;phosphoric acid;propane-1,2,3-triol
CID 87153916
butane-1,1-diol;butane-1,2,3,4-tetrol
CID 175408326
butane-1,1-diol;2-(2-hydroxyethoxy)ethanol
CID 87212260
ethoxyethane;hexane-1,2,6-triol
CID 19434693
butane-1,1-diol;hydrate
CID 87459661
bis(butane-1,1-diol);dihydrochloride
CID 173010024
butane;butane-1,1-diol
CID 87427051
ethoxyethane;(2S)-pentan-2-ol
CID 157362053
1-ethoxypentan-2-ol
CID 21201051
tetrakis(butane-1,1-diol);titanium;dihydrate
CID 168793685

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;ethoxyethane;propane-1,2,3-triol?
The IUPAC name of butane-1,1-diol;ethoxyethane;propane-1,2,3-triol (CID 87275832) is butane-1,1-diol;ethoxyethane;propane-1,2,3-triol.
What is the SMILES notation for butane-1,1-diol;ethoxyethane;propane-1,2,3-triol?
The canonical SMILES for butane-1,1-diol;ethoxyethane;propane-1,2,3-triol is CCCC(O)O.CCOCC.OCC(O)CO.
What is the InChIKey of butane-1,1-diol;ethoxyethane;propane-1,2,3-triol?
The InChIKey is WNRYHMUGHXWJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C4H10O.C3H8O3/c1-2-3-4(5)6;1-3-5-4-2;4-1-3(6)2-5/h4-6H,2-3H2,1H3;3-4H2,1-2H3;3-6H,1-2H2.
What are the key properties of butane-1,1-diol;ethoxyethane;propane-1,2,3-triol?
butane-1,1-diol;ethoxyethane;propane-1,2,3-triol has a molecular weight of 256.34 g/mol, XLogP of -0.53, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;ethoxyethane;propane-1,2,3-triol is sourced from PubChem (CID 87275832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).