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

C14H25FO — CID 175636542

IUPAC3a-ethyl-2-fluoro-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene
SMILESCCC12CCCC1(COC(C)C)CC(F)C2
InChIInChI=1S/C14H25FO/c1-4-13-6-5-7-14(13,9-12(15)8-13)10-16-11(2)3/h11-12H,4-10H2,1-3H3
InChIKeyORUIOGPJYYMZNY-UHFFFAOYSA-N
MW228.35 g/mol
LogP4.11
Rot. Bonds4

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

3a-ethyl-2-fluoro-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene (PubChem CID 175636542) has the molecular formula C14H25FO and a molecular weight of 228.35 g/mol. Its IUPAC name is 3a-ethyl-2-fluoro-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene.

Molecular Properties

Compound Name3a-ethyl-2-fluoro-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene
PubChem CID175636542
Molecular FormulaC14H25FO
Molecular Weight228.35 g/mol
Exact Mass228.19
IUPAC Name3a-ethyl-2-fluoro-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene
SMILESCCC12CCCC1(COC(C)C)CC(F)C2
InChIInChI=1S/C14H25FO/c1-4-13-6-5-7-14(13,9-12(15)8-13)10-16-11(2)3/h11-12H,4-10H2,1-3H3
InChIKeyORUIOGPJYYMZNY-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2,2-dimethylpropyl)-4-fluoro-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan
CID 138627533
5-fluoro-5-(2-methylpentan-2-yl)-2-(3-methylpentan-3-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene
CID 139315654
5-tert-butyl-5-fluoro-2-pentan-2-yloxy-2,3,3a,4,6,6a-hexahydro-1H-pentalene
CID 139315657
5-tert-butyl-5-fluoro-2-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,6a-hexahydro-1H-pentalene
CID 139315703
5-fluoro-5-(2-methylbutan-2-yl)-2-(2-methylpentan-2-yloxy)-2,3,3a,4,6,6a-hexahydro-1H-pentalene
CID 139315942
2-fluoro-6a-(methoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalene
CID 162736806
(1R)-1-[(2S)-2-fluorobutyl]-2-methyl-1-(propan-2-yloxymethyl)cyclopentane
CID 169659017
(2S,6aR)-2-fluoro-6a-(methoxymethyl)-2,3,3a,4,5,6-hexahydro-1H-pentalene
CID 169992901
3a-ethyl-5,5-difluoro-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene
CID 175636543
2-Fluoro-3a-methyl-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene
CID 175636544
5,5-difluoro-3a-methyl-6a-(propan-2-yloxymethyl)-2,3,4,6-tetrahydro-1H-pentalene
CID 175636545
6a-Ethyl-4,4-difluoro-3-propan-2-yloxy-1,2,3,3a,5,6-hexahydropentalene
CID 175636548

Frequently Asked Questions

What is the IUPAC name of 3a-ethyl-2-fluoro-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene?
The IUPAC name of 3a-ethyl-2-fluoro-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene (CID 175636542) is 3a-ethyl-2-fluoro-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene.
What is the SMILES notation for 3a-ethyl-2-fluoro-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene?
The canonical SMILES for 3a-ethyl-2-fluoro-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene is CCC12CCCC1(COC(C)C)CC(F)C2.
What is the InChIKey of 3a-ethyl-2-fluoro-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene?
The InChIKey is ORUIOGPJYYMZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25FO/c1-4-13-6-5-7-14(13,9-12(15)8-13)10-16-11(2)3/h11-12H,4-10H2,1-3H3.
What are the key properties of 3a-ethyl-2-fluoro-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene?
3a-ethyl-2-fluoro-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene has a molecular weight of 228.35 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-ethyl-2-fluoro-6a-(propan-2-yloxymethyl)-1,2,3,4,5,6-hexahydropentalene is sourced from PubChem (CID 175636542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).