acetic acid;but-1-ene-1,4-diol

C8H16O6 — CID 57358224

IUPACacetic acid;but-1-ene-1,4-diol
SMILESCC(=O)O.CC(=O)O.OC=CCCO
InChIInChI=1S/C4H8O2.2C2H4O2/c5-3-1-2-4-6;2*1-2(3)4/h1,3,5-6H,2,4H2;2*1H3,(H,3,4)
InChIKeySJMOPOYYBTZPLK-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.62
Rot. Bonds2

About acetic acid;but-1-ene-1,4-diol

acetic acid;but-1-ene-1,4-diol (PubChem CID 57358224) has the molecular formula C8H16O6 and a molecular weight of 208.21 g/mol. Its IUPAC name is acetic acid;but-1-ene-1,4-diol.

Molecular Properties

Compound Nameacetic acid;but-1-ene-1,4-diol
PubChem CID57358224
Molecular FormulaC8H16O6
Molecular Weight208.21 g/mol
Exact Mass208.09
IUPAC Nameacetic acid;but-1-ene-1,4-diol
SMILESCC(=O)O.CC(=O)O.OC=CCCO
InChIInChI=1S/C4H8O2.2C2H4O2/c5-3-1-2-4-6;2*1-2(3)4/h1,3,5-6H,2,4H2;2*1H3,(H,3,4)
InChIKeySJMOPOYYBTZPLK-UHFFFAOYSA-N
XLogP0.62
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

acetic acid;(E)-but-1-en-1-ol
CID 169488474
but-1-ene-1,4-diol;but-2-en-1-ol
CID 158091498
acetic acid;hexadec-1-en-1-ol
CID 71357658
acetic acid;tetracos-1-en-1-ol
CID 71418206
acetic acid;(Z)-tridec-3-en-1-ol
CID 175355445
acetic acid;tetradeca-1,9-dien-1-ol
CID 175076065
butane-1,4-diol;butane-2,3-diol;(E)-but-1-ene-1,4-diol
CID 89438712
acetic acid;butane-1,4-diol
CID 53446412
acetic acid;azane;butane-1,4-diol
CID 175568117
acetic acid;(Z)-tetradec-8-en-1-ol
CID 175504388
acetic acid;hexadec-10-en-1-ol
CID 71444791
(Z)-but-2-enedioic acid;oct-3-en-1-ol
CID 175499439

Frequently Asked Questions

What is the IUPAC name of acetic acid;but-1-ene-1,4-diol?
The IUPAC name of acetic acid;but-1-ene-1,4-diol (CID 57358224) is acetic acid;but-1-ene-1,4-diol.
What is the SMILES notation for acetic acid;but-1-ene-1,4-diol?
The canonical SMILES for acetic acid;but-1-ene-1,4-diol is CC(=O)O.CC(=O)O.OC=CCCO.
What is the InChIKey of acetic acid;but-1-ene-1,4-diol?
The InChIKey is SJMOPOYYBTZPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.2C2H4O2/c5-3-1-2-4-6;2*1-2(3)4/h1,3,5-6H,2,4H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;but-1-ene-1,4-diol?
acetic acid;but-1-ene-1,4-diol has a molecular weight of 208.21 g/mol, XLogP of 0.62, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;but-1-ene-1,4-diol is sourced from PubChem (CID 57358224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).