2-fluoro-3a-methyl-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene

C13H23FO — CID 175636544

IUPAC2-fluoro-3a-methyl-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene
SMILESCC(C)OCC12CCCC1(C)CC(F)C2
InChIInChI=1S/C13H23FO/c1-10(2)15-9-13-6-4-5-12(13,3)7-11(14)8-13/h10-11H,4-9H2,1-3H3
InChIKeyZKOMUVAZQHMMHM-UHFFFAOYSA-N
MW214.32 g/mol
LogP3.72
Rot. Bonds3

About 2-fluoro-3a-methyl-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene

2-fluoro-3a-methyl-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene (PubChem CID 175636544) has the molecular formula C13H23FO and a molecular weight of 214.32 g/mol. Its IUPAC name is 2-fluoro-3a-methyl-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene.

Molecular Properties

Compound Name2-fluoro-3a-methyl-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene
PubChem CID175636544
Molecular FormulaC13H23FO
Molecular Weight214.32 g/mol
Exact Mass214.17
IUPAC Name2-fluoro-3a-methyl-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene
SMILESCC(C)OCC12CCCC1(C)CC(F)C2
InChIInChI=1S/C13H23FO/c1-10(2)15-9-13-6-4-5-12(13,3)7-11(14)8-13/h10-11H,4-9H2,1-3H3
InChIKeyZKOMUVAZQHMMHM-UHFFFAOYSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3a-methyl-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene?
The IUPAC name of 2-fluoro-3a-methyl-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene (CID 175636544) is 2-fluoro-3a-methyl-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene.
What is the SMILES notation for 2-fluoro-3a-methyl-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene?
The canonical SMILES for 2-fluoro-3a-methyl-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene is CC(C)OCC12CCCC1(C)CC(F)C2.
What is the InChIKey of 2-fluoro-3a-methyl-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene?
The InChIKey is ZKOMUVAZQHMMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FO/c1-10(2)15-9-13-6-4-5-12(13,3)7-11(14)8-13/h10-11H,4-9H2,1-3H3.
What are the key properties of 2-fluoro-3a-methyl-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene?
2-fluoro-3a-methyl-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene has a molecular weight of 214.32 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3a-methyl-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene is sourced from PubChem (CID 175636544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).