5,5-difluoro-3a-methyl-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene

C13H22F2O — CID 175636545

IUPAC5,5-difluoro-3a-methyl-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene
SMILESCC(C)OCC12CCCC1(C)CC(F)(F)C2
InChIInChI=1S/C13H22F2O/c1-10(2)16-9-12-6-4-5-11(12,3)7-13(14,15)8-12/h10H,4-9H2,1-3H3
InChIKeyIOYLMFLDZYKBNQ-UHFFFAOYSA-N
MW232.31 g/mol
LogP4.02
Rot. Bonds3

About 5,5-difluoro-3a-methyl-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene

5,5-difluoro-3a-methyl-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene (PubChem CID 175636545) has the molecular formula C13H22F2O and a molecular weight of 232.31 g/mol. Its IUPAC name is 5,5-difluoro-3a-methyl-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene.

Molecular Properties

Compound Name5,5-difluoro-3a-methyl-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene
PubChem CID175636545
Molecular FormulaC13H22F2O
Molecular Weight232.31 g/mol
Exact Mass232.16
IUPAC Name5,5-difluoro-3a-methyl-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene
SMILESCC(C)OCC12CCCC1(C)CC(F)(F)C2
InChIInChI=1S/C13H22F2O/c1-10(2)16-9-12-6-4-5-11(12,3)7-13(14,15)8-12/h10H,4-9H2,1-3H3
InChIKeyIOYLMFLDZYKBNQ-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3a-methyl-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene?
The IUPAC name of 5,5-difluoro-3a-methyl-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene (CID 175636545) is 5,5-difluoro-3a-methyl-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene.
What is the SMILES notation for 5,5-difluoro-3a-methyl-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene?
The canonical SMILES for 5,5-difluoro-3a-methyl-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene is CC(C)OCC12CCCC1(C)CC(F)(F)C2.
What is the InChIKey of 5,5-difluoro-3a-methyl-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene?
The InChIKey is IOYLMFLDZYKBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O/c1-10(2)16-9-12-6-4-5-11(12,3)7-13(14,15)8-12/h10H,4-9H2,1-3H3.
What are the key properties of 5,5-difluoro-3a-methyl-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene?
5,5-difluoro-3a-methyl-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene has a molecular weight of 232.31 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-3a-methyl-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene is sourced from PubChem (CID 175636545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).