(1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid

C15H22O2 — CID 163185071

IUPAC(1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid
SMILESC[C@@H]1C(C(=O)O)=C[C@@]2(C)CC[C@@H]3[C@@H](C)CC[C@@]132
InChIInChI=1S/C15H22O2/c1-9-4-7-15-10(2)11(13(16)17)8-14(15,3)6-5-12(9)15/h8-10,12H,4-7H2,1-3H3,(H,16,17)/t9-,10+,12+,14+,15+/m0/s1
InChIKeyCHNBWELDSKEAGB-AGFYPYCWSA-N
MW234.34 g/mol
LogP3.48
Rot. Bonds1

About (1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid

(1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid (PubChem CID 163185071) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid
PubChem CID163185071
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid
SMILESC[C@@H]1C(C(=O)O)=C[C@@]2(C)CC[C@@H]3[C@@H](C)CC[C@@]132
InChIInChI=1S/C15H22O2/c1-9-4-7-15-10(2)11(13(16)17)8-14(15,3)6-5-12(9)15/h8-10,12H,4-7H2,1-3H3,(H,16,17)/t9-,10+,12+,14+,15+/m0/s1
InChIKeyCHNBWELDSKEAGB-AGFYPYCWSA-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 (1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid?
The IUPAC name of (1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid (CID 163185071) is (1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid.
What is the SMILES notation for (1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid?
The canonical SMILES for (1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid is C[C@@H]1C(C(=O)O)=C[C@@]2(C)CC[C@@H]3[C@@H](C)CC[C@@]132.
What is the InChIKey of (1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid?
The InChIKey is CHNBWELDSKEAGB-AGFYPYCWSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-4-7-15-10(2)11(13(16)17)8-14(15,3)6-5-12(9)15/h8-10,12H,4-7H2,1-3H3,(H,16,17)/t9-,10+,12+,14+,15+/m0/s1.
What are the key properties of (1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid?
(1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-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 (1S,2S,5R,8R,9S)-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid is sourced from PubChem (CID 163185071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).