(1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid

C15H22O2 — CID 163190948

IUPAC(1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
SMILESC[C@H]1CC[C@]2(C)C(C(=O)O)=C[C@@]3(C)CCC[C@]132
InChIInChI=1S/C15H22O2/c1-10-5-8-14(3)11(12(16)17)9-13(2)6-4-7-15(10,13)14/h9-10H,4-8H2,1-3H3,(H,16,17)/t10-,13+,14+,15-/m0/s1
InChIKeyCJSUPQGKCXPJHG-QOWREQOWSA-N
MW234.34 g/mol
LogP3.62
Rot. Bonds1

About (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid

(1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid (PubChem CID 163190948) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
PubChem CID163190948
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
SMILESC[C@H]1CC[C@]2(C)C(C(=O)O)=C[C@@]3(C)CCC[C@]132
InChIInChI=1S/C15H22O2/c1-10-5-8-14(3)11(12(16)17)9-13(2)6-4-7-15(10,13)14/h9-10H,4-8H2,1-3H3,(H,16,17)/t10-,13+,14+,15-/m0/s1
InChIKeyCJSUPQGKCXPJHG-QOWREQOWSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid?
The IUPAC name of (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid (CID 163190948) is (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid.
What is the SMILES notation for (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid?
The canonical SMILES for (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid is C[C@H]1CC[C@]2(C)C(C(=O)O)=C[C@@]3(C)CCC[C@]132.
What is the InChIKey of (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid?
The InChIKey is CJSUPQGKCXPJHG-QOWREQOWSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-5-8-14(3)11(12(16)17)9-13(2)6-4-7-15(10,13)14/h9-10H,4-8H2,1-3H3,(H,16,17)/t10-,13+,14+,15-/m0/s1.
What are the key properties of (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid?
(1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid has a molecular weight of 234.34 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,8R)-2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid is sourced from PubChem (CID 163190948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).