8-prop-2-ynoxytetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5(10),6,8,13,15-heptaen-3-one

C20H14O2 — CID 165155625

IUPAC8-prop-2-ynoxytetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5(10),6,8,13,15-heptaen-3-one
SMILESC#CCOc1ccc2c(c1)CCc1ccccc1-c1c-2c1=O
InChIInChI=1S/C20H14O2/c1-2-11-22-15-9-10-17-14(12-15)8-7-13-5-3-4-6-16(13)18-19(17)20(18)21/h1,3-6,9-10,12H,7-8,11H2
InChIKeyORNCPBOQIYXYTH-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.37
Rot. Bonds2

About 8-prop-2-ynoxytetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5(10),6,8,13,15-heptaen-3-one

8-prop-2-ynoxytetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5(10),6,8,13,15-heptaen-3-one (PubChem CID 165155625) has the molecular formula C20H14O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 8-prop-2-ynoxytetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5(10),6,8,13,15-heptaen-3-one.

Molecular Properties

Compound Name8-prop-2-ynoxytetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5(10),6,8,13,15-heptaen-3-one
PubChem CID165155625
Molecular FormulaC20H14O2
Molecular Weight286.33 g/mol
Exact Mass286.10
IUPAC Name8-prop-2-ynoxytetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5(10),6,8,13,15-heptaen-3-one
SMILESC#CCOc1ccc2c(c1)CCc1ccccc1-c1c-2c1=O
InChIInChI=1S/C20H14O2/c1-2-11-22-15-9-10-17-14(12-15)8-7-13-5-3-4-6-16(13)18-19(17)20(18)21/h1,3-6,9-10,12H,7-8,11H2
InChIKeyORNCPBOQIYXYTH-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.37
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 8-prop-2-ynoxytetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5(10),6,8,13,15-heptaen-3-one?
The IUPAC name of 8-prop-2-ynoxytetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5(10),6,8,13,15-heptaen-3-one (CID 165155625) is 8-prop-2-ynoxytetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5(10),6,8,13,15-heptaen-3-one.
What is the SMILES notation for 8-prop-2-ynoxytetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5(10),6,8,13,15-heptaen-3-one?
The canonical SMILES for 8-prop-2-ynoxytetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5(10),6,8,13,15-heptaen-3-one is C#CCOc1ccc2c(c1)CCc1ccccc1-c1c-2c1=O.
What is the InChIKey of 8-prop-2-ynoxytetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5(10),6,8,13,15-heptaen-3-one?
The InChIKey is ORNCPBOQIYXYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2/c1-2-11-22-15-9-10-17-14(12-15)8-7-13-5-3-4-6-16(13)18-19(17)20(18)21/h1,3-6,9-10,12H,7-8,11H2.
What are the key properties of 8-prop-2-ynoxytetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5(10),6,8,13,15-heptaen-3-one?
8-prop-2-ynoxytetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5(10),6,8,13,15-heptaen-3-one has a molecular weight of 286.33 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-prop-2-ynoxytetracyclo[11.4.0.02,4.05,10]heptadeca-1(17),2(4),5(10),6,8,13,15-heptaen-3-one is sourced from PubChem (CID 165155625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).