(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl) 3-methylbutanoate

C14H20O3 — CID 154612788

IUPAC(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl) 3-methylbutanoate
SMILESCC(C)CC(=O)OC1C2CC3C(=O)CC1C3C2
InChIInChI=1S/C14H20O3/c1-7(2)3-13(16)17-14-8-4-9-10(5-8)12(15)6-11(9)14/h7-11,14H,3-6H2,1-2H3
InChIKeyWLJMRGDNDJIACG-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.19
Rot. Bonds3

About (5-oxo-2-tricyclo[4.2.1.03,7]nonanyl) 3-methylbutanoate

(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl) 3-methylbutanoate (PubChem CID 154612788) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (5-oxo-2-tricyclo[4.2.1.03,7]nonanyl) 3-methylbutanoate.

Molecular Properties

Compound Name(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl) 3-methylbutanoate
PubChem CID154612788
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl) 3-methylbutanoate
SMILESCC(C)CC(=O)OC1C2CC3C(=O)CC1C3C2
InChIInChI=1S/C14H20O3/c1-7(2)3-13(16)17-14-8-4-9-10(5-8)12(15)6-11(9)14/h7-11,14H,3-6H2,1-2H3
InChIKeyWLJMRGDNDJIACG-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-2-tricyclo[4.2.1.03,7]nonanyl) 3-methylbutanoate?
The IUPAC name of (5-oxo-2-tricyclo[4.2.1.03,7]nonanyl) 3-methylbutanoate (CID 154612788) is (5-oxo-2-tricyclo[4.2.1.03,7]nonanyl) 3-methylbutanoate.
What is the SMILES notation for (5-oxo-2-tricyclo[4.2.1.03,7]nonanyl) 3-methylbutanoate?
The canonical SMILES for (5-oxo-2-tricyclo[4.2.1.03,7]nonanyl) 3-methylbutanoate is CC(C)CC(=O)OC1C2CC3C(=O)CC1C3C2.
What is the InChIKey of (5-oxo-2-tricyclo[4.2.1.03,7]nonanyl) 3-methylbutanoate?
The InChIKey is WLJMRGDNDJIACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-7(2)3-13(16)17-14-8-4-9-10(5-8)12(15)6-11(9)14/h7-11,14H,3-6H2,1-2H3.
What are the key properties of (5-oxo-2-tricyclo[4.2.1.03,7]nonanyl) 3-methylbutanoate?
(5-oxo-2-tricyclo[4.2.1.03,7]nonanyl) 3-methylbutanoate has a molecular weight of 236.31 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-2-tricyclo[4.2.1.03,7]nonanyl) 3-methylbutanoate is sourced from PubChem (CID 154612788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).