(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate

C14H22O3 — CID 148916900

IUPAC(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(C1)C(O)(C3)C2
InChIInChI=1S/C14H22O3/c1-3-9(2)12(15)17-13-5-10-4-11(7-13)14(16,6-10)8-13/h9-11,16H,3-8H2,1-2H3
InChIKeyPJSWFZSLEMWOQU-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.27
Rot. Bonds3

About (3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate

(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate (PubChem CID 148916900) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate.

Molecular Properties

Compound Name(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate
PubChem CID148916900
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(C1)C(O)(C3)C2
InChIInChI=1S/C14H22O3/c1-3-9(2)12(15)17-13-5-10-4-11(7-13)14(16,6-10)8-13/h9-11,16H,3-8H2,1-2H3
InChIKeyPJSWFZSLEMWOQU-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate?
The IUPAC name of (3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate (CID 148916900) is (3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate.
What is the SMILES notation for (3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate?
The canonical SMILES for (3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate is CCC(C)C(=O)OC12CC3CC(C1)C(O)(C3)C2.
What is the InChIKey of (3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate?
The InChIKey is PJSWFZSLEMWOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-9(2)12(15)17-13-5-10-4-11(7-13)14(16,6-10)8-13/h9-11,16H,3-8H2,1-2H3.
What are the key properties of (3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate?
(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate has a molecular weight of 238.33 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate is sourced from PubChem (CID 148916900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).