butane-1,4-diol;butanoic acid

C8H18O4 — CID 86642179

IUPACbutane-1,4-diol;butanoic acid
SMILESCCCC(=O)O.OCCCCO
InChIInChI=1S/C4H8O2.C4H10O2/c1-2-3-4(5)6;5-3-1-2-4-6/h2-3H2,1H3,(H,5,6);5-6H,1-4H2
InChIKeyHHBQGFMXKCOUPP-UHFFFAOYSA-N
MW178.23 g/mol
LogP0.62
Rot. Bonds5

About butane-1,4-diol;butanoic acid

butane-1,4-diol;butanoic acid (PubChem CID 86642179) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is butane-1,4-diol;butanoic acid.

Molecular Properties

Compound Namebutane-1,4-diol;butanoic acid
PubChem CID86642179
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Namebutane-1,4-diol;butanoic acid
SMILESCCCC(=O)O.OCCCCO
InChIInChI=1S/C4H8O2.C4H10O2/c1-2-3-4(5)6;5-3-1-2-4-6/h2-3H2,1H3,(H,5,6);5-6H,1-4H2
InChIKeyHHBQGFMXKCOUPP-UHFFFAOYSA-N
XLogP0.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butanoic acid;butan-1-ol;pentanoic acid;pentan-1-ol
CID 161057426
butanoic acid;3-hydroxypropanoic acid
CID 87339228
butanedioic acid;octadecan-1-ol
CID 174509049
butanoic acid;octakis(hexane)
CID 173316169
butanoic acid;pentane
CID 87072992
butanoic acid;hexane
CID 173374540
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
dodecane-1,12-diol;dodecanoic acid
CID 87364102
butanoic acid;zirconium
CID 87090666
butanoic acid;mercury
CID 87059277

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;butanoic acid?
The IUPAC name of butane-1,4-diol;butanoic acid (CID 86642179) is butane-1,4-diol;butanoic acid.
What is the SMILES notation for butane-1,4-diol;butanoic acid?
The canonical SMILES for butane-1,4-diol;butanoic acid is CCCC(=O)O.OCCCCO.
What is the InChIKey of butane-1,4-diol;butanoic acid?
The InChIKey is HHBQGFMXKCOUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C4H10O2/c1-2-3-4(5)6;5-3-1-2-4-6/h2-3H2,1H3,(H,5,6);5-6H,1-4H2.
What are the key properties of butane-1,4-diol;butanoic acid?
butane-1,4-diol;butanoic acid has a molecular weight of 178.23 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;butanoic acid is sourced from PubChem (CID 86642179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).