(1R,2S,5S)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid

C15H22O2 — CID 155788461

IUPAC(1R,2S,5S)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid
SMILESC=C1[C@H]2CC[C@H](C(=O)O)[C@@]23CCC(C3)C1(C)C
InChIInChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)/t10?,11-,12-,15-/m1/s1
InChIKeyIJGMVUXEZUEDJR-NOFREYILSA-N
MW234.34 g/mol
LogP3.48
Rot. Bonds1

About (1R,2S,5S)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid

(1R,2S,5S)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid (PubChem CID 155788461) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,2S,5S)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid
PubChem CID155788461
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,2S,5S)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid
SMILESC=C1[C@H]2CC[C@H](C(=O)O)[C@@]23CCC(C3)C1(C)C
InChIInChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)/t10?,11-,12-,15-/m1/s1
InChIKeyIJGMVUXEZUEDJR-NOFREYILSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid (CID 155788461) is (1R,2S,5S)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid is C=C1[C@H]2CC[C@H](C(=O)O)[C@@]23CCC(C3)C1(C)C.
What is the InChIKey of (1R,2S,5S)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid?
The InChIKey is IJGMVUXEZUEDJR-NOFREYILSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)/t10?,11-,12-,15-/m1/s1.
What are the key properties of (1R,2S,5S)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid?
(1R,2S,5S)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-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,2S,5S)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid is sourced from PubChem (CID 155788461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).