(1R,2R,5S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undec-9-ene-9-carboxylic acid

C15H22O2 — CID 118286496

IUPAC(1R,2R,5S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undec-9-ene-9-carboxylic acid
SMILESC[C@@H]1CC[C@H]2C(C)(C)[C@H]3CC(C(=O)O)=C[C@@]12C3
InChIInChI=1S/C15H22O2/c1-9-4-5-12-14(2,3)11-6-10(13(16)17)7-15(9,12)8-11/h7,9,11-12H,4-6,8H2,1-3H3,(H,16,17)/t9-,11+,12+,15-/m1/s1
InChIKeyXEZWVKIRLATENA-CKRXIKOQSA-N
MW234.34 g/mol
LogP3.48
Rot. Bonds1

About (1R,2R,5S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undec-9-ene-9-carboxylic acid

(1R,2R,5S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undec-9-ene-9-carboxylic acid (PubChem CID 118286496) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,2R,5S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undec-9-ene-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undec-9-ene-9-carboxylic acid
PubChem CID118286496
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,2R,5S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undec-9-ene-9-carboxylic acid
SMILESC[C@@H]1CC[C@H]2C(C)(C)[C@H]3CC(C(=O)O)=C[C@@]12C3
InChIInChI=1S/C15H22O2/c1-9-4-5-12-14(2,3)11-6-10(13(16)17)7-15(9,12)8-11/h7,9,11-12H,4-6,8H2,1-3H3,(H,16,17)/t9-,11+,12+,15-/m1/s1
InChIKeyXEZWVKIRLATENA-CKRXIKOQSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undec-9-ene-9-carboxylic acid?
The IUPAC name of (1R,2R,5S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undec-9-ene-9-carboxylic acid (CID 118286496) is (1R,2R,5S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undec-9-ene-9-carboxylic acid.
What is the SMILES notation for (1R,2R,5S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undec-9-ene-9-carboxylic acid?
The canonical SMILES for (1R,2R,5S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undec-9-ene-9-carboxylic acid is C[C@@H]1CC[C@H]2C(C)(C)[C@H]3CC(C(=O)O)=C[C@@]12C3.
What is the InChIKey of (1R,2R,5S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undec-9-ene-9-carboxylic acid?
The InChIKey is XEZWVKIRLATENA-CKRXIKOQSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-4-5-12-14(2,3)11-6-10(13(16)17)7-15(9,12)8-11/h7,9,11-12H,4-6,8H2,1-3H3,(H,16,17)/t9-,11+,12+,15-/m1/s1.
What are the key properties of (1R,2R,5S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undec-9-ene-9-carboxylic acid?
(1R,2R,5S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undec-9-ene-9-carboxylic acid has a molecular weight of 234.34 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,7R)-2,6,6-trimethyltricyclo[5.3.1.01,5]undec-9-ene-9-carboxylic acid is sourced from PubChem (CID 118286496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).