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

C14H24F2O — CID 175636543

IUPAC3a-ethyl-5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene
SMILESCCC12CCCC1(COC(C)C)CC(F)(F)C2
InChIInChI=1S/C14H24F2O/c1-4-12-6-5-7-13(12,10-17-11(2)3)9-14(15,16)8-12/h11H,4-10H2,1-3H3
InChIKeyGCUTXQVQCRJRMR-UHFFFAOYSA-N
MW246.34 g/mol
LogP4.41
Rot. Bonds4

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

3a-ethyl-5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene (PubChem CID 175636543) has the molecular formula C14H24F2O and a molecular weight of 246.34 g/mol. Its IUPAC name is 3a-ethyl-5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene.

Molecular Properties

Compound Name3a-ethyl-5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene
PubChem CID175636543
Molecular FormulaC14H24F2O
Molecular Weight246.34 g/mol
Exact Mass246.18
IUPAC Name3a-ethyl-5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene
SMILESCCC12CCCC1(COC(C)C)CC(F)(F)C2
InChIInChI=1S/C14H24F2O/c1-4-12-6-5-7-13(12,10-17-11(2)3)9-14(15,16)8-12/h11H,4-10H2,1-3H3
InChIKeyGCUTXQVQCRJRMR-UHFFFAOYSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3a-ethyl-5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene?
The IUPAC name of 3a-ethyl-5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene (CID 175636543) is 3a-ethyl-5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene.
What is the SMILES notation for 3a-ethyl-5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene?
The canonical SMILES for 3a-ethyl-5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene is CCC12CCCC1(COC(C)C)CC(F)(F)C2.
What is the InChIKey of 3a-ethyl-5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene?
The InChIKey is GCUTXQVQCRJRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2O/c1-4-12-6-5-7-13(12,10-17-11(2)3)9-14(15,16)8-12/h11H,4-10H2,1-3H3.
What are the key properties of 3a-ethyl-5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene?
3a-ethyl-5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene has a molecular weight of 246.34 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-ethyl-5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene is sourced from PubChem (CID 175636543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).