bis(2-prop-2-ynylpent-4-ynyl) carbonate

C17H18O3 — CID 90390376

IUPACbis(2-prop-2-ynylpent-4-ynyl) carbonate
SMILESC#CCC(CC#C)COC(=O)OCC(CC#C)CC#C
InChIInChI=1S/C17H18O3/c1-5-9-15(10-6-2)13-19-17(18)20-14-16(11-7-3)12-8-4/h1-4,15-16H,9-14H2
InChIKeyVBUPDHZIAZKXPT-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.47
Rot. Bonds8

About bis(2-prop-2-ynylpent-4-ynyl) carbonate

bis(2-prop-2-ynylpent-4-ynyl) carbonate (PubChem CID 90390376) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is bis(2-prop-2-ynylpent-4-ynyl) carbonate.

Molecular Properties

Compound Namebis(2-prop-2-ynylpent-4-ynyl) carbonate
PubChem CID90390376
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Namebis(2-prop-2-ynylpent-4-ynyl) carbonate
SMILESC#CCC(CC#C)COC(=O)OCC(CC#C)CC#C
InChIInChI=1S/C17H18O3/c1-5-9-15(10-6-2)13-19-17(18)20-14-16(11-7-3)12-8-4/h1-4,15-16H,9-14H2
InChIKeyVBUPDHZIAZKXPT-UHFFFAOYSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.47
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(2-prop-2-ynylpent-4-ynyl) carbonate?
The IUPAC name of bis(2-prop-2-ynylpent-4-ynyl) carbonate (CID 90390376) is bis(2-prop-2-ynylpent-4-ynyl) carbonate.
What is the SMILES notation for bis(2-prop-2-ynylpent-4-ynyl) carbonate?
The canonical SMILES for bis(2-prop-2-ynylpent-4-ynyl) carbonate is C#CCC(CC#C)COC(=O)OCC(CC#C)CC#C.
What is the InChIKey of bis(2-prop-2-ynylpent-4-ynyl) carbonate?
The InChIKey is VBUPDHZIAZKXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-5-9-15(10-6-2)13-19-17(18)20-14-16(11-7-3)12-8-4/h1-4,15-16H,9-14H2.
What are the key properties of bis(2-prop-2-ynylpent-4-ynyl) carbonate?
bis(2-prop-2-ynylpent-4-ynyl) carbonate has a molecular weight of 270.33 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-prop-2-ynylpent-4-ynyl) carbonate is sourced from PubChem (CID 90390376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).