acetic acid;butane-1,4-diol

C8H18O6 — CID 53446412

IUPACacetic acid;butane-1,4-diol
SMILESCC(=O)O.CC(=O)O.OCCCCO
InChIInChI=1S/C4H10O2.2C2H4O2/c5-3-1-2-4-6;2*1-2(3)4/h5-6H,1-4H2;2*1H3,(H,3,4)
InChIKeyHQNVSUZJHUXJAX-UHFFFAOYSA-N
MW210.23 g/mol
LogP-0.07
Rot. Bonds3

About acetic acid;butane-1,4-diol

acetic acid;butane-1,4-diol (PubChem CID 53446412) has the molecular formula C8H18O6 and a molecular weight of 210.23 g/mol. Its IUPAC name is acetic acid;butane-1,4-diol.

Molecular Properties

Compound Nameacetic acid;butane-1,4-diol
PubChem CID53446412
Molecular FormulaC8H18O6
Molecular Weight210.23 g/mol
Exact Mass210.11
IUPAC Nameacetic acid;butane-1,4-diol
SMILESCC(=O)O.CC(=O)O.OCCCCO
InChIInChI=1S/C4H10O2.2C2H4O2/c5-3-1-2-4-6;2*1-2(3)4/h5-6H,1-4H2;2*1H3,(H,3,4)
InChIKeyHQNVSUZJHUXJAX-UHFFFAOYSA-N
XLogP-0.07
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-0.07
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

acetic acid;azane;butane-1,4-diol
CID 175568117
acetic acid;5-aminopentan-1-ol
CID 71566788
acetic acid;4-hydroxybutanoic acid
CID 173284712
carbonic acid;decane-1,10-diol
CID 174976292
carbonic acid;pentane-1,5-diol
CID 175517734
bis(2-methylprop-2-enoic acid);octane-1,8-diol
CID 87149429
acetic acid;methanesulfonic acid;propane-1,3-diol
CID 87347488
butane-1,4-diol;bis(carbonochloridic acid)
CID 53446623
heptane-1,7-diol;oxalic acid
CID 175705321
acetic acid;5-[3-[bis(5-hydroxypentyl)phosphanyl]propyl-(5-hydroxypentyl)phosphanyl]pentan-1-ol;palladium
CID 10930414
acetic acid;2-(hydroxymethyl)dodecane-1,12-diol
CID 173409455
acetic acid;butane-1,4-diol;1-butoxybutane
CID 87650498

Frequently Asked Questions

What is the IUPAC name of acetic acid;butane-1,4-diol?
The IUPAC name of acetic acid;butane-1,4-diol (CID 53446412) is acetic acid;butane-1,4-diol.
What is the SMILES notation for acetic acid;butane-1,4-diol?
The canonical SMILES for acetic acid;butane-1,4-diol is CC(=O)O.CC(=O)O.OCCCCO.
What is the InChIKey of acetic acid;butane-1,4-diol?
The InChIKey is HQNVSUZJHUXJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.2C2H4O2/c5-3-1-2-4-6;2*1-2(3)4/h5-6H,1-4H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;butane-1,4-diol?
acetic acid;butane-1,4-diol has a molecular weight of 210.23 g/mol, XLogP of -0.07, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butane-1,4-diol is sourced from PubChem (CID 53446412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).