5,5-difluoro-2,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalene-2-carboxylic acid

C11H16F2O2 — CID 123607158

IUPAC5,5-difluoro-2,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalene-2-carboxylic acid
SMILESCC1(C(=O)O)CC2CC(F)(F)CC2(C)C1
InChIInChI=1S/C11H16F2O2/c1-9(8(14)15)3-7-4-11(12,13)6-10(7,2)5-9/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyQBYGNDMOYHFVDM-UHFFFAOYSA-N
MW218.24 g/mol
LogP2.92
Rot. Bonds1

About 5,5-difluoro-2,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalene-2-carboxylic acid

5,5-difluoro-2,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalene-2-carboxylic acid (PubChem CID 123607158) has the molecular formula C11H16F2O2 and a molecular weight of 218.24 g/mol. Its IUPAC name is 5,5-difluoro-2,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalene-2-carboxylic acid.

Molecular Properties

Compound Name5,5-difluoro-2,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalene-2-carboxylic acid
PubChem CID123607158
Molecular FormulaC11H16F2O2
Molecular Weight218.24 g/mol
Exact Mass218.11
IUPAC Name5,5-difluoro-2,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalene-2-carboxylic acid
SMILESCC1(C(=O)O)CC2CC(F)(F)CC2(C)C1
InChIInChI=1S/C11H16F2O2/c1-9(8(14)15)3-7-4-11(12,13)6-10(7,2)5-9/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyQBYGNDMOYHFVDM-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-2,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalene-2-carboxylic acid?
The IUPAC name of 5,5-difluoro-2,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalene-2-carboxylic acid (CID 123607158) is 5,5-difluoro-2,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalene-2-carboxylic acid.
What is the SMILES notation for 5,5-difluoro-2,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalene-2-carboxylic acid?
The canonical SMILES for 5,5-difluoro-2,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalene-2-carboxylic acid is CC1(C(=O)O)CC2CC(F)(F)CC2(C)C1.
What is the InChIKey of 5,5-difluoro-2,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalene-2-carboxylic acid?
The InChIKey is QBYGNDMOYHFVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O2/c1-9(8(14)15)3-7-4-11(12,13)6-10(7,2)5-9/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 5,5-difluoro-2,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalene-2-carboxylic acid?
5,5-difluoro-2,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalene-2-carboxylic acid has a molecular weight of 218.24 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-2,6a-dimethyl-3,3a,4,6-tetrahydro-1H-pentalene-2-carboxylic acid is sourced from PubChem (CID 123607158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).