bis(hex-5-yn-2-yl) carbonate

C13H18O3 — CID 89437544

IUPACbis(hex-5-yn-2-yl) carbonate
SMILESC#CCCC(C)OC(=O)OC(C)CCC#C
InChIInChI=1S/C13H18O3/c1-5-7-9-11(3)15-13(14)16-12(4)10-8-6-2/h1-2,11-12H,7-10H2,3-4H3
InChIKeyHPAPBEZNLREQBJ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.74
Rot. Bonds6

About bis(hex-5-yn-2-yl) carbonate

bis(hex-5-yn-2-yl) carbonate (PubChem CID 89437544) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is bis(hex-5-yn-2-yl) carbonate.

Molecular Properties

Compound Namebis(hex-5-yn-2-yl) carbonate
PubChem CID89437544
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namebis(hex-5-yn-2-yl) carbonate
SMILESC#CCCC(C)OC(=O)OC(C)CCC#C
InChIInChI=1S/C13H18O3/c1-5-7-9-11(3)15-13(14)16-12(4)10-8-6-2/h1-2,11-12H,7-10H2,3-4H3
InChIKeyHPAPBEZNLREQBJ-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(hex-5-yn-2-yl) carbonate?
The IUPAC name of bis(hex-5-yn-2-yl) carbonate (CID 89437544) is bis(hex-5-yn-2-yl) carbonate.
What is the SMILES notation for bis(hex-5-yn-2-yl) carbonate?
The canonical SMILES for bis(hex-5-yn-2-yl) carbonate is C#CCCC(C)OC(=O)OC(C)CCC#C.
What is the InChIKey of bis(hex-5-yn-2-yl) carbonate?
The InChIKey is HPAPBEZNLREQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-7-9-11(3)15-13(14)16-12(4)10-8-6-2/h1-2,11-12H,7-10H2,3-4H3.
What are the key properties of bis(hex-5-yn-2-yl) carbonate?
bis(hex-5-yn-2-yl) carbonate has a molecular weight of 222.28 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hex-5-yn-2-yl) carbonate is sourced from PubChem (CID 89437544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).