5-(1,3-dioxolan-2-yl)-8-pent-4-ynyl-1,4-dioxocane

C14H22O4 — CID 22756292

IUPAC5-(1,3-dioxolan-2-yl)-8-pent-4-ynyl-1,4-dioxocane
SMILESC#CCCCC1CCC(C2OCCO2)OCCO1
InChIInChI=1S/C14H22O4/c1-2-3-4-5-12-6-7-13(16-9-8-15-12)14-17-10-11-18-14/h1,12-14H,3-11H2
InChIKeyKJLPHFAMIBVTSL-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.73
Rot. Bonds4

About 5-(1,3-dioxolan-2-yl)-8-pent-4-ynyl-1,4-dioxocane

5-(1,3-dioxolan-2-yl)-8-pent-4-ynyl-1,4-dioxocane (PubChem CID 22756292) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)-8-pent-4-ynyl-1,4-dioxocane.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-yl)-8-pent-4-ynyl-1,4-dioxocane
PubChem CID22756292
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name5-(1,3-dioxolan-2-yl)-8-pent-4-ynyl-1,4-dioxocane
SMILESC#CCCCC1CCC(C2OCCO2)OCCO1
InChIInChI=1S/C14H22O4/c1-2-3-4-5-12-6-7-13(16-9-8-15-12)14-17-10-11-18-14/h1,12-14H,3-11H2
InChIKeyKJLPHFAMIBVTSL-UHFFFAOYSA-N
XLogP1.73
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxolan-2-yl)-8-pent-4-ynyl-1,4-dioxocane?
The IUPAC name of 5-(1,3-dioxolan-2-yl)-8-pent-4-ynyl-1,4-dioxocane (CID 22756292) is 5-(1,3-dioxolan-2-yl)-8-pent-4-ynyl-1,4-dioxocane.
What is the SMILES notation for 5-(1,3-dioxolan-2-yl)-8-pent-4-ynyl-1,4-dioxocane?
The canonical SMILES for 5-(1,3-dioxolan-2-yl)-8-pent-4-ynyl-1,4-dioxocane is C#CCCCC1CCC(C2OCCO2)OCCO1.
What is the InChIKey of 5-(1,3-dioxolan-2-yl)-8-pent-4-ynyl-1,4-dioxocane?
The InChIKey is KJLPHFAMIBVTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-2-3-4-5-12-6-7-13(16-9-8-15-12)14-17-10-11-18-14/h1,12-14H,3-11H2.
What are the key properties of 5-(1,3-dioxolan-2-yl)-8-pent-4-ynyl-1,4-dioxocane?
5-(1,3-dioxolan-2-yl)-8-pent-4-ynyl-1,4-dioxocane has a molecular weight of 254.33 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-yl)-8-pent-4-ynyl-1,4-dioxocane is sourced from PubChem (CID 22756292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).