buta-1,3-diene;bis(ethane-1,2-diol)

C8H18O4 — CID 87919637

IUPACbuta-1,3-diene;bis(ethane-1,2-diol)
SMILESC=CC=C.OCCO.OCCO
InChIInChI=1S/C4H6.2C2H6O2/c1-3-4-2;2*3-1-2-4/h3*3-4H,1-2H2
InChIKeyTTWCWPQVHSFSLI-UHFFFAOYSA-N
MW178.23 g/mol
LogP-0.70
Rot. Bonds3

About buta-1,3-diene;bis(ethane-1,2-diol)

buta-1,3-diene;bis(ethane-1,2-diol) (PubChem CID 87919637) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is buta-1,3-diene;bis(ethane-1,2-diol).

Molecular Properties

Compound Namebuta-1,3-diene;bis(ethane-1,2-diol)
PubChem CID87919637
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Namebuta-1,3-diene;bis(ethane-1,2-diol)
SMILESC=CC=C.OCCO.OCCO
InChIInChI=1S/C4H6.2C2H6O2/c1-3-4-2;2*3-1-2-4/h3*3-4H,1-2H2
InChIKeyTTWCWPQVHSFSLI-UHFFFAOYSA-N
XLogP-0.70
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diol;ethenamine
CID 87086084
bis(ethane-1,2-diol);ethene;tetrakis(prop-1-ene)
CID 173186866
ethane-1,2-diol;ethene
CID 173008703
(ethane-1,2-diol);ethene
CID 173372663
buta-1,3-diene
CID 7845
but-3-en-1-ol;silane
CID 174710612
ethane-1,2-diol;prop-2-en-1-amine
CID 87098276
ethane-1,2-diol;propane-1,3-diol;bis(prop-1-ene)
CID 173377464
N,N-dimethylethenamine;ethane-1,2-diol
CID 88731218
ethane-1,2-diol;N-methylethenamine
CID 88730727
dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
CID 173073218
sodium;but-3-en-1-ol;hydride
CID 174719957

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;bis(ethane-1,2-diol)?
The IUPAC name of buta-1,3-diene;bis(ethane-1,2-diol) (CID 87919637) is buta-1,3-diene;bis(ethane-1,2-diol).
What is the SMILES notation for buta-1,3-diene;bis(ethane-1,2-diol)?
The canonical SMILES for buta-1,3-diene;bis(ethane-1,2-diol) is C=CC=C.OCCO.OCCO.
What is the InChIKey of buta-1,3-diene;bis(ethane-1,2-diol)?
The InChIKey is TTWCWPQVHSFSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.2C2H6O2/c1-3-4-2;2*3-1-2-4/h3*3-4H,1-2H2.
What are the key properties of buta-1,3-diene;bis(ethane-1,2-diol)?
buta-1,3-diene;bis(ethane-1,2-diol) has a molecular weight of 178.23 g/mol, XLogP of -0.70, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;bis(ethane-1,2-diol) is sourced from PubChem (CID 87919637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).