bis(but-2-ene);hydrate

C8H18O — CID 129188484

IUPACbis(but-2-ene);hydrate
SMILESCC=CC.CC=CC.O
InChIInChI=1S/2C4H8.H2O/c2*1-3-4-2;/h2*3-4H,1-2H3;1H2
InChIKeySXCICBCRSAZQSV-UHFFFAOYSA-N
MW130.23 g/mol
LogP2.34
Rot. Bonds

About bis(but-2-ene);hydrate

bis(but-2-ene);hydrate (PubChem CID 129188484) has the molecular formula C8H18O and a molecular weight of 130.23 g/mol. Its IUPAC name is bis(but-2-ene);hydrate.

Molecular Properties

Compound Namebis(but-2-ene);hydrate
PubChem CID129188484
Molecular FormulaC8H18O
Molecular Weight130.23 g/mol
Exact Mass130.14
IUPAC Namebis(but-2-ene);hydrate
SMILESCC=CC.CC=CC.O
InChIInChI=1S/2C4H8.H2O/c2*1-3-4-2;/h2*3-4H,1-2H3;1H2
InChIKeySXCICBCRSAZQSV-UHFFFAOYSA-N
XLogP2.34
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 bis(but-2-ene);hydrate?
The IUPAC name of bis(but-2-ene);hydrate (CID 129188484) is bis(but-2-ene);hydrate.
What is the SMILES notation for bis(but-2-ene);hydrate?
The canonical SMILES for bis(but-2-ene);hydrate is CC=CC.CC=CC.O.
What is the InChIKey of bis(but-2-ene);hydrate?
The InChIKey is SXCICBCRSAZQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8.H2O/c2*1-3-4-2;/h2*3-4H,1-2H3;1H2.
What are the key properties of bis(but-2-ene);hydrate?
bis(but-2-ene);hydrate has a molecular weight of 130.23 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-ene);hydrate is sourced from PubChem (CID 129188484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).