(6-fluoro-10-prop-2-ynyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl) acetate

C20H15FO2 — CID 11500490

IUPAC(6-fluoro-10-prop-2-ynyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl) acetate
SMILESC#CCC1=C(OC(C)=O)c2cc(F)ccc2Cc2ccccc21
InChIInChI=1S/C20H15FO2/c1-3-6-18-17-8-5-4-7-14(17)11-15-9-10-16(21)12-19(15)20(18)23-13(2)22/h1,4-5,7-10,12H,6,11H2,2H3
InChIKeyKHQKDPFGGXWERA-UHFFFAOYSA-N
MW306.34 g/mol
LogP4.18
Rot. Bonds2

About (6-fluoro-10-prop-2-ynyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl) acetate

(6-fluoro-10-prop-2-ynyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl) acetate (PubChem CID 11500490) has the molecular formula C20H15FO2 and a molecular weight of 306.34 g/mol. Its IUPAC name is (6-fluoro-10-prop-2-ynyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl) acetate.

Molecular Properties

Compound Name(6-fluoro-10-prop-2-ynyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl) acetate
PubChem CID11500490
Molecular FormulaC20H15FO2
Molecular Weight306.34 g/mol
Exact Mass306.11
IUPAC Name(6-fluoro-10-prop-2-ynyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl) acetate
SMILESC#CCC1=C(OC(C)=O)c2cc(F)ccc2Cc2ccccc21
InChIInChI=1S/C20H15FO2/c1-3-6-18-17-8-5-4-7-14(17)11-15-9-10-16(21)12-19(15)20(18)23-13(2)22/h1,4-5,7-10,12H,6,11H2,2H3
InChIKeyKHQKDPFGGXWERA-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-10-prop-2-ynyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl) acetate?
The IUPAC name of (6-fluoro-10-prop-2-ynyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl) acetate (CID 11500490) is (6-fluoro-10-prop-2-ynyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl) acetate.
What is the SMILES notation for (6-fluoro-10-prop-2-ynyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl) acetate?
The canonical SMILES for (6-fluoro-10-prop-2-ynyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl) acetate is C#CCC1=C(OC(C)=O)c2cc(F)ccc2Cc2ccccc21.
What is the InChIKey of (6-fluoro-10-prop-2-ynyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl) acetate?
The InChIKey is KHQKDPFGGXWERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FO2/c1-3-6-18-17-8-5-4-7-14(17)11-15-9-10-16(21)12-19(15)20(18)23-13(2)22/h1,4-5,7-10,12H,6,11H2,2H3.
What are the key properties of (6-fluoro-10-prop-2-ynyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl) acetate?
(6-fluoro-10-prop-2-ynyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl) acetate has a molecular weight of 306.34 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-10-prop-2-ynyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl) acetate is sourced from PubChem (CID 11500490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).