but-1-ene;ethane-1,2-diol

C6H14O2 — CID 21263576

IUPACbut-1-ene;ethane-1,2-diol
SMILESC=CCC.OCCO
InChIInChI=1S/C4H8.C2H6O2/c1-3-4-2;3-1-2-4/h3H,1,4H2,2H3;3-4H,1-2H2
InChIKeyXAMBOYUJRROKDK-UHFFFAOYSA-N
MW118.18 g/mol
LogP0.55
Rot. Bonds2

About but-1-ene;ethane-1,2-diol

but-1-ene;ethane-1,2-diol (PubChem CID 21263576) has the molecular formula C6H14O2 and a molecular weight of 118.18 g/mol. Its IUPAC name is but-1-ene;ethane-1,2-diol.

Molecular Properties

Compound Namebut-1-ene;ethane-1,2-diol
PubChem CID21263576
Molecular FormulaC6H14O2
Molecular Weight118.18 g/mol
Exact Mass118.10
IUPAC Namebut-1-ene;ethane-1,2-diol
SMILESC=CCC.OCCO
InChIInChI=1S/C4H8.C2H6O2/c1-3-4-2;3-1-2-4/h3H,1,4H2,2H3;3-4H,1-2H2
InChIKeyXAMBOYUJRROKDK-UHFFFAOYSA-N
XLogP0.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;ethane-1,2-diol?
The IUPAC name of but-1-ene;ethane-1,2-diol (CID 21263576) is but-1-ene;ethane-1,2-diol.
What is the SMILES notation for but-1-ene;ethane-1,2-diol?
The canonical SMILES for but-1-ene;ethane-1,2-diol is C=CCC.OCCO.
What is the InChIKey of but-1-ene;ethane-1,2-diol?
The InChIKey is XAMBOYUJRROKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8.C2H6O2/c1-3-4-2;3-1-2-4/h3H,1,4H2,2H3;3-4H,1-2H2.
What are the key properties of but-1-ene;ethane-1,2-diol?
but-1-ene;ethane-1,2-diol has a molecular weight of 118.18 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethane-1,2-diol is sourced from PubChem (CID 21263576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).