butane-1,3-diol;butane-1,4-diol

C8H20O4 — CID 18381145

IUPACbutane-1,3-diol;butane-1,4-diol
SMILESCC(O)CCO.OCCCCO
InChIInChI=1S/2C4H10O2/c1-4(6)2-3-5;5-3-1-2-4-6/h4-6H,2-3H2,1H3;5-6H,1-4H2
InChIKeyWUAIVKFIBCXSJI-UHFFFAOYSA-N
MW180.24 g/mol
LogP-0.50
Rot. Bonds5

About butane-1,3-diol;butane-1,4-diol

butane-1,3-diol;butane-1,4-diol (PubChem CID 18381145) has the molecular formula C8H20O4 and a molecular weight of 180.24 g/mol. Its IUPAC name is butane-1,3-diol;butane-1,4-diol.

Molecular Properties

Compound Namebutane-1,3-diol;butane-1,4-diol
PubChem CID18381145
Molecular FormulaC8H20O4
Molecular Weight180.24 g/mol
Exact Mass180.14
IUPAC Namebutane-1,3-diol;butane-1,4-diol
SMILESCC(O)CCO.OCCCCO
InChIInChI=1S/2C4H10O2/c1-4(6)2-3-5;5-3-1-2-4-6/h4-6H,2-3H2,1H3;5-6H,1-4H2
InChIKeyWUAIVKFIBCXSJI-UHFFFAOYSA-N
XLogP-0.50
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 159666523
(10S)-undecane-1,10-diol
CID 129382222
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CID 86247204
hexadecane-1,15-diol
CID 53400630
hexane-1,5-diol;propane-1,3-diol
CID 139532508
butane-1,3-diol;ethanol
CID 88835658
butane-1,3-diol;4-methoxybutan-1-ol
CID 87928957
dodecane-1,6,7,11-tetrol
CID 88790738
butane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol
CID 157231119
butane-1,3-diol;butane-1,4-diol;butane-2,3-diol;butane-1,2,4-triol;heptan-1-ol;propane-1,2,3-triol
CID 161320196
hexane-1,5-diol;propanoic acid
CID 175133260
hexane-1,5-diol;pentane-1,1-diol
CID 159179740

Frequently Asked Questions

What is the IUPAC name of butane-1,3-diol;butane-1,4-diol?
The IUPAC name of butane-1,3-diol;butane-1,4-diol (CID 18381145) is butane-1,3-diol;butane-1,4-diol.
What is the SMILES notation for butane-1,3-diol;butane-1,4-diol?
The canonical SMILES for butane-1,3-diol;butane-1,4-diol is CC(O)CCO.OCCCCO.
What is the InChIKey of butane-1,3-diol;butane-1,4-diol?
The InChIKey is WUAIVKFIBCXSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H10O2/c1-4(6)2-3-5;5-3-1-2-4-6/h4-6H,2-3H2,1H3;5-6H,1-4H2.
What are the key properties of butane-1,3-diol;butane-1,4-diol?
butane-1,3-diol;butane-1,4-diol has a molecular weight of 180.24 g/mol, XLogP of -0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol;butane-1,4-diol is sourced from PubChem (CID 18381145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).