14-fluoro-15-methyl-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione

C15H17FO3 — CID 122370564

IUPAC14-fluoro-15-methyl-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione
SMILESCC1C2CCC1C13C(=O)OC(=O)C21C1CCC3C1F
InChIInChI=1S/C15H17FO3/c1-6-7-2-3-8(6)15-10-5-4-9(11(10)16)14(7,15)12(17)19-13(15)18/h6-11H,2-5H2,1H3
InChIKeyKBKSEJVWYJHELT-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.10
Rot. Bonds

About 14-fluoro-15-methyl-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione

14-fluoro-15-methyl-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione (PubChem CID 122370564) has the molecular formula C15H17FO3 and a molecular weight of 264.30 g/mol. Its IUPAC name is 14-fluoro-15-methyl-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione.

Molecular Properties

Compound Name14-fluoro-15-methyl-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione
PubChem CID122370564
Molecular FormulaC15H17FO3
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Name14-fluoro-15-methyl-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione
SMILESCC1C2CCC1C13C(=O)OC(=O)C21C1CCC3C1F
InChIInChI=1S/C15H17FO3/c1-6-7-2-3-8(6)15-10-5-4-9(11(10)16)14(7,15)12(17)19-13(15)18/h6-11H,2-5H2,1H3
InChIKeyKBKSEJVWYJHELT-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-fluoro-15-methyl-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione?
The IUPAC name of 14-fluoro-15-methyl-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione (CID 122370564) is 14-fluoro-15-methyl-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione.
What is the SMILES notation for 14-fluoro-15-methyl-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione?
The canonical SMILES for 14-fluoro-15-methyl-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione is CC1C2CCC1C13C(=O)OC(=O)C21C1CCC3C1F.
What is the InChIKey of 14-fluoro-15-methyl-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione?
The InChIKey is KBKSEJVWYJHELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO3/c1-6-7-2-3-8(6)15-10-5-4-9(11(10)16)14(7,15)12(17)19-13(15)18/h6-11H,2-5H2,1H3.
What are the key properties of 14-fluoro-15-methyl-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione?
14-fluoro-15-methyl-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione has a molecular weight of 264.30 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-fluoro-15-methyl-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione is sourced from PubChem (CID 122370564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).