3-propan-2-ylbicyclo[1.1.1]pentane-1-carboxylic acid

C9H14O2 — CID 118941203

IUPAC3-propan-2-ylbicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCC(C)C12CC(C(=O)O)(C1)C2
InChIInChI=1S/C9H14O2/c1-6(2)8-3-9(4-8,5-8)7(10)11/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyRCGCBNNYMJTCTB-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.90
Rot. Bonds2

About 3-propan-2-ylbicyclo[1.1.1]pentane-1-carboxylic acid

3-propan-2-ylbicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 118941203) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-propan-2-ylbicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-propan-2-ylbicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID118941203
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-propan-2-ylbicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCC(C)C12CC(C(=O)O)(C1)C2
InChIInChI=1S/C9H14O2/c1-6(2)8-3-9(4-8,5-8)7(10)11/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyRCGCBNNYMJTCTB-UHFFFAOYSA-N
XLogP1.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylbicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-propan-2-ylbicyclo[1.1.1]pentane-1-carboxylic acid (CID 118941203) is 3-propan-2-ylbicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-propan-2-ylbicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-propan-2-ylbicyclo[1.1.1]pentane-1-carboxylic acid is CC(C)C12CC(C(=O)O)(C1)C2.
What is the InChIKey of 3-propan-2-ylbicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is RCGCBNNYMJTCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6(2)8-3-9(4-8,5-8)7(10)11/h6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 3-propan-2-ylbicyclo[1.1.1]pentane-1-carboxylic acid?
3-propan-2-ylbicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 154.21 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylbicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 118941203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).