bis(4-hydroxybut-2-enyl) carbonate

C9H14O5 — CID 76542076

IUPACbis(4-hydroxybut-2-enyl) carbonate
SMILESO=C(OCC=CCO)OCC=CCO
InChIInChI=1S/C9H14O5/c10-5-1-3-7-13-9(12)14-8-4-2-6-11/h1-4,10-11H,5-8H2
InChIKeyDARDKBQVNKOSGN-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.24
Rot. Bonds6

About bis(4-hydroxybut-2-enyl) carbonate

bis(4-hydroxybut-2-enyl) carbonate (PubChem CID 76542076) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is bis(4-hydroxybut-2-enyl) carbonate.

Molecular Properties

Compound Namebis(4-hydroxybut-2-enyl) carbonate
PubChem CID76542076
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namebis(4-hydroxybut-2-enyl) carbonate
SMILESO=C(OCC=CCO)OCC=CCO
InChIInChI=1S/C9H14O5/c10-5-1-3-7-13-9(12)14-8-4-2-6-11/h1-4,10-11H,5-8H2
InChIKeyDARDKBQVNKOSGN-UHFFFAOYSA-N
XLogP0.24
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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(4-hydroxybut-2-enyl) carbonate?
The IUPAC name of bis(4-hydroxybut-2-enyl) carbonate (CID 76542076) is bis(4-hydroxybut-2-enyl) carbonate.
What is the SMILES notation for bis(4-hydroxybut-2-enyl) carbonate?
The canonical SMILES for bis(4-hydroxybut-2-enyl) carbonate is O=C(OCC=CCO)OCC=CCO.
What is the InChIKey of bis(4-hydroxybut-2-enyl) carbonate?
The InChIKey is DARDKBQVNKOSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c10-5-1-3-7-13-9(12)14-8-4-2-6-11/h1-4,10-11H,5-8H2.
What are the key properties of bis(4-hydroxybut-2-enyl) carbonate?
bis(4-hydroxybut-2-enyl) carbonate has a molecular weight of 202.21 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxybut-2-enyl) carbonate is sourced from PubChem (CID 76542076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).