bis(prop-2-ynyl) carbonate;butane-1,4-diol

C11H16O5 — CID 118455837

IUPACbis(prop-2-ynyl) carbonate;butane-1,4-diol
SMILESC#CCOC(=O)OCC#C.OCCCCO
InChIInChI=1S/C7H6O3.C4H10O2/c1-3-5-9-7(8)10-6-4-2;5-3-1-2-4-6/h1-2H,5-6H2;5-6H,1-4H2
InChIKeyYRRUYWCBEWOKTI-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.16
Rot. Bonds5

About bis(prop-2-ynyl) carbonate;butane-1,4-diol

bis(prop-2-ynyl) carbonate;butane-1,4-diol (PubChem CID 118455837) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is bis(prop-2-ynyl) carbonate;butane-1,4-diol.

Molecular Properties

Compound Namebis(prop-2-ynyl) carbonate;butane-1,4-diol
PubChem CID118455837
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namebis(prop-2-ynyl) carbonate;butane-1,4-diol
SMILESC#CCOC(=O)OCC#C.OCCCCO
InChIInChI=1S/C7H6O3.C4H10O2/c1-3-5-9-7(8)10-6-4-2;5-3-1-2-4-6/h1-2H,5-6H2;5-6H,1-4H2
InChIKeyYRRUYWCBEWOKTI-UHFFFAOYSA-N
XLogP0.16
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(prop-2-ynyl) carbonate;butane-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-ynyl) carbonate;butane-1,4-diol?
The IUPAC name of bis(prop-2-ynyl) carbonate;butane-1,4-diol (CID 118455837) is bis(prop-2-ynyl) carbonate;butane-1,4-diol.
What is the SMILES notation for bis(prop-2-ynyl) carbonate;butane-1,4-diol?
The canonical SMILES for bis(prop-2-ynyl) carbonate;butane-1,4-diol is C#CCOC(=O)OCC#C.OCCCCO.
What is the InChIKey of bis(prop-2-ynyl) carbonate;butane-1,4-diol?
The InChIKey is YRRUYWCBEWOKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3.C4H10O2/c1-3-5-9-7(8)10-6-4-2;5-3-1-2-4-6/h1-2H,5-6H2;5-6H,1-4H2.
What are the key properties of bis(prop-2-ynyl) carbonate;butane-1,4-diol?
bis(prop-2-ynyl) carbonate;butane-1,4-diol has a molecular weight of 228.24 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-ynyl) carbonate;butane-1,4-diol is sourced from PubChem (CID 118455837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).