4-prop-2-ynoxytricyclo[7.4.1.05,14]tetradeca-1(13),3,5,7,9(14),10-hexaen-2-one

C17H12O2 — CID 142428170

IUPAC4-prop-2-ynoxytricyclo[7.4.1.05,14]tetradeca-1(13),3,5,7,9(14),10-hexaen-2-one
SMILESC#CCOC1=CC(=O)C2=CCC=Cc3cccc1c32
InChIInChI=1S/C17H12O2/c1-2-10-19-16-11-15(18)13-8-4-3-6-12-7-5-9-14(16)17(12)13/h1,3,5-9,11H,4,10H2
InChIKeyQNBLPKWAVVAHMS-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.06
Rot. Bonds2

About 4-prop-2-ynoxytricyclo[7.4.1.05,14]tetradeca-1(13),3,5,7,9(14),10-hexaen-2-one

4-prop-2-ynoxytricyclo[7.4.1.05,14]tetradeca-1(13),3,5,7,9(14),10-hexaen-2-one (PubChem CID 142428170) has the molecular formula C17H12O2 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-prop-2-ynoxytricyclo[7.4.1.05,14]tetradeca-1(13),3,5,7,9(14),10-hexaen-2-one.

Molecular Properties

Compound Name4-prop-2-ynoxytricyclo[7.4.1.05,14]tetradeca-1(13),3,5,7,9(14),10-hexaen-2-one
PubChem CID142428170
Molecular FormulaC17H12O2
Molecular Weight248.28 g/mol
Exact Mass248.08
IUPAC Name4-prop-2-ynoxytricyclo[7.4.1.05,14]tetradeca-1(13),3,5,7,9(14),10-hexaen-2-one
SMILESC#CCOC1=CC(=O)C2=CCC=Cc3cccc1c32
InChIInChI=1S/C17H12O2/c1-2-10-19-16-11-15(18)13-8-4-3-6-12-7-5-9-14(16)17(12)13/h1,3,5-9,11H,4,10H2
InChIKeyQNBLPKWAVVAHMS-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-prop-2-ynoxytricyclo[7.4.1.05,14]tetradeca-1(13),3,5,7,9(14),10-hexaen-2-one?
The IUPAC name of 4-prop-2-ynoxytricyclo[7.4.1.05,14]tetradeca-1(13),3,5,7,9(14),10-hexaen-2-one (CID 142428170) is 4-prop-2-ynoxytricyclo[7.4.1.05,14]tetradeca-1(13),3,5,7,9(14),10-hexaen-2-one.
What is the SMILES notation for 4-prop-2-ynoxytricyclo[7.4.1.05,14]tetradeca-1(13),3,5,7,9(14),10-hexaen-2-one?
The canonical SMILES for 4-prop-2-ynoxytricyclo[7.4.1.05,14]tetradeca-1(13),3,5,7,9(14),10-hexaen-2-one is C#CCOC1=CC(=O)C2=CCC=Cc3cccc1c32.
What is the InChIKey of 4-prop-2-ynoxytricyclo[7.4.1.05,14]tetradeca-1(13),3,5,7,9(14),10-hexaen-2-one?
The InChIKey is QNBLPKWAVVAHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O2/c1-2-10-19-16-11-15(18)13-8-4-3-6-12-7-5-9-14(16)17(12)13/h1,3,5-9,11H,4,10H2.
What are the key properties of 4-prop-2-ynoxytricyclo[7.4.1.05,14]tetradeca-1(13),3,5,7,9(14),10-hexaen-2-one?
4-prop-2-ynoxytricyclo[7.4.1.05,14]tetradeca-1(13),3,5,7,9(14),10-hexaen-2-one has a molecular weight of 248.28 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynoxytricyclo[7.4.1.05,14]tetradeca-1(13),3,5,7,9(14),10-hexaen-2-one is sourced from PubChem (CID 142428170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).