1,1-dimethyl-2-propan-2-ylcyclopentane;(1S)-1-fluoro-1-methyl-2-propan-2-ylcyclopentane;methane;1-methyl-4-propan-2-yladamantane;1-methyl-2-propan-2-ylcyclohexan-1-ol;1-methyl-2-propan-2-ylcyclopentane;(1R)-1-methyl-2-propan-2-ylcyclopentan-1-ol;trans-(1R,2S)-3,3-dimethyl-4-propan-2-ylcyclopentane-1,2-diol;trans-(1R,2R)-2-fluoro-1,2-dimethyl-3-propan-2-ylcyclopentan-1-ol;1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-amine;(1S)-1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-ol
C104H205F2NO6 — CID 157217674
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1,1-dimethyl-2-propan-2-ylcyclopentane;(1S)-1-fluoro-1-methyl-2-propan-2-ylcyclopentane;methane;1-methyl-4-propan-2-yladamantane;1-methyl-2-propan-2-ylcyclohexan-1-ol;1-methyl-2-propan-2-ylcyclopentane;(1R)-1-methyl-2-propan-2-ylcyclopentan-1-ol;trans-(1R,2S)-3,3-dimethyl-4-propan-2-ylcyclopentane-1,2-diol;trans-(1R,2R)-2-fluoro-1,2-dimethyl-3-propan-2-ylcyclopentan-1-ol;1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-amine;(1S)-1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-ol
SMILESC.CC(C)C1C2CC3CC1CC(C)(C3)C2.CC(C)C1CCC(C)(N)C1(C)C.CC(C)C1CCCC1(C)C.CC(C)C1CCCC1C.CC(C)C1CCCCC1(C)O.CC(C)C1CCC[C@@]1(C)O.CC(C)C1CCC[C@]1(C)F.CC(C)C1CC[C@@](C)(O)[C@]1(C)F.CC(C)C1CC[C@](C)(O)C1(C)C.CC(C)C1C[C@@H](O)[C@@H](O)C1(C)C
InChIInChI=1S/C14H24.C11H23N.C11H22O.C10H19FO.C10H20O2.C10H20O.C10H20.C9H17F.C9H18O.C9H18.CH4/c1-9(2)13-11-4-10-5-12(13)8-14(3,6-10)7-11;2*1-8(2)9-6-7-11(5,12)10(9,3)4;1-7(2)8-5-6-9(3,12)10(8,4)11;1-6(2)7-5-8(11)9(12)10(7,3)4;1-8(2)9-6-4-5-7-10(9,3)11;1-8(2)9-6-5-7-10(9,3)4;2*1-7(2)8-5-4-6-9(8,3)10;1-7(2)9-6-4-5-8(9)3;/h9-13H,4-8H2,1-3H3;8-9H,6-7,12H2,1-5H3;8-9,12H,6-7H2,1-5H3;7-8,12H,5-6H2,1-4H3;6-9,11-12H,5H2,1-4H3;8-9,11H,4-7H2,1-3H3;8-9H,5-7H2,1-4H3;7-8H,4-6H2,1-3H3;7-8,10H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;1H4/t;;9?,11-;8?,9-,10-;7?,8-,9-;;;2*8?,9-;;/m..011..01../s1
InChIKeyASPLVGCWXLGIGE-OQEYJQFKSA-N
MW1603.78 g/mol
LogP28.80
Rot. Bonds10
About 1,1-dimethyl-2-propan-2-ylcyclopentane;(1S)-1-fluoro-1-methyl-2-propan-2-ylcyclopentane;methane;1-methyl-4-propan-2-yladamantane;1-methyl-2-propan-2-ylcyclohexan-1-ol;1-methyl-2-propan-2-ylcyclopentane;(1R)-1-methyl-2-propan-2-ylcyclopentan-1-ol;trans-(1R,2S)-3,3-dimethyl-4-propan-2-ylcyclopentane-1,2-diol;trans-(1R,2R)-2-fluoro-1,2-dimethyl-3-propan-2-ylcyclopentan-1-ol;1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-amine;(1S)-1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-ol
1,1-dimethyl-2-propan-2-ylcyclopentane;(1S)-1-fluoro-1-methyl-2-propan-2-ylcyclopentane;methane;1-methyl-4-propan-2-yladamantane;1-methyl-2-propan-2-ylcyclohexan-1-ol;1-methyl-2-propan-2-ylcyclopentane;(1R)-1-methyl-2-propan-2-ylcyclopentan-1-ol;trans-(1R,2S)-3,3-dimethyl-4-propan-2-ylcyclopentane-1,2-diol;trans-(1R,2R)-2-fluoro-1,2-dimethyl-3-propan-2-ylcyclopentan-1-ol;1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-amine;(1S)-1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-ol (PubChem CID 157217674) has the molecular formula C104H205F2NO6 and a molecular weight of 1603.78 g/mol. Its IUPAC name is 1,1-dimethyl-2-propan-2-ylcyclopentane;(1S)-1-fluoro-1-methyl-2-propan-2-ylcyclopentane;methane;1-methyl-4-propan-2-yladamantane;1-methyl-2-propan-2-ylcyclohexan-1-ol;1-methyl-2-propan-2-ylcyclopentane;(1R)-1-methyl-2-propan-2-ylcyclopentan-1-ol;trans-(1R,2S)-3,3-dimethyl-4-propan-2-ylcyclopentane-1,2-diol;trans-(1R,2R)-2-fluoro-1,2-dimethyl-3-propan-2-ylcyclopentan-1-ol;1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-amine;(1S)-1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-ol.
Molecular Properties
| Compound Name | 1,1-dimethyl-2-propan-2-ylcyclopentane;(1S)-1-fluoro-1-methyl-2-propan-2-ylcyclopentane;methane;1-methyl-4-propan-2-yladamantane;1-methyl-2-propan-2-ylcyclohexan-1-ol;1-methyl-2-propan-2-ylcyclopentane;(1R)-1-methyl-2-propan-2-ylcyclopentan-1-ol;trans-(1R,2S)-3,3-dimethyl-4-propan-2-ylcyclopentane-1,2-diol;trans-(1R,2R)-2-fluoro-1,2-dimethyl-3-propan-2-ylcyclopentan-1-ol;1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-amine;(1S)-1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-ol |
|---|---|
| PubChem CID | 157217674 |
| Molecular Formula | C104H205F2NO6 |
| Molecular Weight | 1603.78 g/mol |
| Exact Mass | 1602.57 |
| IUPAC Name | 1,1-dimethyl-2-propan-2-ylcyclopentane;(1S)-1-fluoro-1-methyl-2-propan-2-ylcyclopentane;methane;1-methyl-4-propan-2-yladamantane;1-methyl-2-propan-2-ylcyclohexan-1-ol;1-methyl-2-propan-2-ylcyclopentane;(1R)-1-methyl-2-propan-2-ylcyclopentan-1-ol;trans-(1R,2S)-3,3-dimethyl-4-propan-2-ylcyclopentane-1,2-diol;trans-(1R,2R)-2-fluoro-1,2-dimethyl-3-propan-2-ylcyclopentan-1-ol;1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-amine;(1S)-1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-ol |
| SMILES | C.CC(C)C1C2CC3CC1CC(C)(C3)C2.CC(C)C1CCC(C)(N)C1(C)C.CC(C)C1CCCC1(C)C.CC(C)C1CCCC1C.CC(C)C1CCCCC1(C)O.CC(C)C1CCC[C@@]1(C)O.CC(C)C1CCC[C@]1(C)F.CC(C)C1CC[C@@](C)(O)[C@]1(C)F.CC(C)C1CC[C@](C)(O)C1(C)C.CC(C)C1C[C@@H](O)[C@@H](O)C1(C)C |
| InChI | InChI=1S/C14H24.C11H23N.C11H22O.C10H19FO.C10H20O2.C10H20O.C10H20.C9H17F.C9H18O.C9H18.CH4/c1-9(2)13-11-4-10-5-12(13)8-14(3,6-10)7-11;2*1-8(2)9-6-7-11(5,12)10(9,3)4;1-7(2)8-5-6-9(3,12)10(8,4)11;1-6(2)7-5-8(11)9(12)10(7,3)4;1-8(2)9-6-4-5-7-10(9,3)11;1-8(2)9-6-5-7-10(9,3)4;2*1-7(2)8-5-4-6-9(8,3)10;1-7(2)9-6-4-5-8(9)3;/h9-13H,4-8H2,1-3H3;8-9H,6-7,12H2,1-5H3;8-9,12H,6-7H2,1-5H3;7-8,12H,5-6H2,1-4H3;6-9,11-12H,5H2,1-4H3;8-9,11H,4-7H2,1-3H3;8-9H,5-7H2,1-4H3;7-8H,4-6H2,1-3H3;7-8,10H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;1H4/t;;9?,11-;8?,9-,10-;7?,8-,9-;;;2*8?,9-;;/m..011..01../s1 |
| InChIKey | ASPLVGCWXLGIGE-OQEYJQFKSA-N |
| XLogP | 28.80 |
| TPSA | 147.40 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 113 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1603.78 |
| LogP ≤ 5 | 28.80 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of 1,1-dimethyl-2-propan-2-ylcyclopentane;(1S)-1-fluoro-1-methyl-2-propan-2-ylcyclopentane;methane;1-methyl-4-propan-2-yladamantane;1-methyl-2-propan-2-ylcyclohexan-1-ol;1-methyl-2-propan-2-ylcyclopentane;(1R)-1-methyl-2-propan-2-ylcyclopentan-1-ol;trans-(1R,2S)-3,3-dimethyl-4-propan-2-ylcyclopentane-1,2-diol;trans-(1R,2R)-2-fluoro-1,2-dimethyl-3-propan-2-ylcyclopentan-1-ol;1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-amine;(1S)-1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-ol?
The IUPAC name of 1,1-dimethyl-2-propan-2-ylcyclopentane;(1S)-1-fluoro-1-methyl-2-propan-2-ylcyclopentane;methane;1-methyl-4-propan-2-yladamantane;1-methyl-2-propan-2-ylcyclohexan-1-ol;1-methyl-2-propan-2-ylcyclopentane;(1R)-1-methyl-2-propan-2-ylcyclopentan-1-ol;trans-(1R,2S)-3,3-dimethyl-4-propan-2-ylcyclopentane-1,2-diol;trans-(1R,2R)-2-fluoro-1,2-dimethyl-3-propan-2-ylcyclopentan-1-ol;1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-amine;(1S)-1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-ol (CID 157217674) is 1,1-dimethyl-2-propan-2-ylcyclopentane;(1S)-1-fluoro-1-methyl-2-propan-2-ylcyclopentane;methane;1-methyl-4-propan-2-yladamantane;1-methyl-2-propan-2-ylcyclohexan-1-ol;1-methyl-2-propan-2-ylcyclopentane;(1R)-1-methyl-2-propan-2-ylcyclopentan-1-ol;trans-(1R,2S)-3,3-dimethyl-4-propan-2-ylcyclopentane-1,2-diol;trans-(1R,2R)-2-fluoro-1,2-dimethyl-3-propan-2-ylcyclopentan-1-ol;1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-amine;(1S)-1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-ol.
What is the SMILES notation for 1,1-dimethyl-2-propan-2-ylcyclopentane;(1S)-1-fluoro-1-methyl-2-propan-2-ylcyclopentane;methane;1-methyl-4-propan-2-yladamantane;1-methyl-2-propan-2-ylcyclohexan-1-ol;1-methyl-2-propan-2-ylcyclopentane;(1R)-1-methyl-2-propan-2-ylcyclopentan-1-ol;trans-(1R,2S)-3,3-dimethyl-4-propan-2-ylcyclopentane-1,2-diol;trans-(1R,2R)-2-fluoro-1,2-dimethyl-3-propan-2-ylcyclopentan-1-ol;1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-amine;(1S)-1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-ol?
The canonical SMILES for 1,1-dimethyl-2-propan-2-ylcyclopentane;(1S)-1-fluoro-1-methyl-2-propan-2-ylcyclopentane;methane;1-methyl-4-propan-2-yladamantane;1-methyl-2-propan-2-ylcyclohexan-1-ol;1-methyl-2-propan-2-ylcyclopentane;(1R)-1-methyl-2-propan-2-ylcyclopentan-1-ol;trans-(1R,2S)-3,3-dimethyl-4-propan-2-ylcyclopentane-1,2-diol;trans-(1R,2R)-2-fluoro-1,2-dimethyl-3-propan-2-ylcyclopentan-1-ol;1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-amine;(1S)-1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-ol is C.CC(C)C1C2CC3CC1CC(C)(C3)C2.CC(C)C1CCC(C)(N)C1(C)C.CC(C)C1CCCC1(C)C.CC(C)C1CCCC1C.CC(C)C1CCCCC1(C)O.CC(C)C1CCC[C@@]1(C)O.CC(C)C1CCC[C@]1(C)F.CC(C)C1CC[C@@](C)(O)[C@]1(C)F.CC(C)C1CC[C@](C)(O)C1(C)C.CC(C)C1C[C@@H](O)[C@@H](O)C1(C)C.
What is the InChIKey of 1,1-dimethyl-2-propan-2-ylcyclopentane;(1S)-1-fluoro-1-methyl-2-propan-2-ylcyclopentane;methane;1-methyl-4-propan-2-yladamantane;1-methyl-2-propan-2-ylcyclohexan-1-ol;1-methyl-2-propan-2-ylcyclopentane;(1R)-1-methyl-2-propan-2-ylcyclopentan-1-ol;trans-(1R,2S)-3,3-dimethyl-4-propan-2-ylcyclopentane-1,2-diol;trans-(1R,2R)-2-fluoro-1,2-dimethyl-3-propan-2-ylcyclopentan-1-ol;1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-amine;(1S)-1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-ol?
The InChIKey is ASPLVGCWXLGIGE-OQEYJQFKSA-N. The full InChI is InChI=1S/C14H24.C11H23N.C11H22O.C10H19FO.C10H20O2.C10H20O.C10H20.C9H17F.C9H18O.C9H18.CH4/c1-9(2)13-11-4-10-5-12(13)8-14(3,6-10)7-11;2*1-8(2)9-6-7-11(5,12)10(9,3)4;1-7(2)8-5-6-9(3,12)10(8,4)11;1-6(2)7-5-8(11)9(12)10(7,3)4;1-8(2)9-6-4-5-7-10(9,3)11;1-8(2)9-6-5-7-10(9,3)4;2*1-7(2)8-5-4-6-9(8,3)10;1-7(2)9-6-4-5-8(9)3;/h9-13H,4-8H2,1-3H3;8-9H,6-7,12H2,1-5H3;8-9,12H,6-7H2,1-5H3;7-8,12H,5-6H2,1-4H3;6-9,11-12H,5H2,1-4H3;8-9,11H,4-7H2,1-3H3;8-9H,5-7H2,1-4H3;7-8H,4-6H2,1-3H3;7-8,10H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;1H4/t;;9?,11-;8?,9-,10-;7?,8-,9-;;;2*8?,9-;;/m..011..01../s1.
What are the key properties of 1,1-dimethyl-2-propan-2-ylcyclopentane;(1S)-1-fluoro-1-methyl-2-propan-2-ylcyclopentane;methane;1-methyl-4-propan-2-yladamantane;1-methyl-2-propan-2-ylcyclohexan-1-ol;1-methyl-2-propan-2-ylcyclopentane;(1R)-1-methyl-2-propan-2-ylcyclopentan-1-ol;trans-(1R,2S)-3,3-dimethyl-4-propan-2-ylcyclopentane-1,2-diol;trans-(1R,2R)-2-fluoro-1,2-dimethyl-3-propan-2-ylcyclopentan-1-ol;1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-amine;(1S)-1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-ol?
1,1-dimethyl-2-propan-2-ylcyclopentane;(1S)-1-fluoro-1-methyl-2-propan-2-ylcyclopentane;methane;1-methyl-4-propan-2-yladamantane;1-methyl-2-propan-2-ylcyclohexan-1-ol;1-methyl-2-propan-2-ylcyclopentane;(1R)-1-methyl-2-propan-2-ylcyclopentan-1-ol;trans-(1R,2S)-3,3-dimethyl-4-propan-2-ylcyclopentane-1,2-diol;trans-(1R,2R)-2-fluoro-1,2-dimethyl-3-propan-2-ylcyclopentan-1-ol;1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-amine;(1S)-1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-ol has a molecular weight of 1603.78 g/mol, XLogP of 28.80, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-propan-2-ylcyclopentane;(1S)-1-fluoro-1-methyl-2-propan-2-ylcyclopentane;methane;1-methyl-4-propan-2-yladamantane;1-methyl-2-propan-2-ylcyclohexan-1-ol;1-methyl-2-propan-2-ylcyclopentane;(1R)-1-methyl-2-propan-2-ylcyclopentan-1-ol;trans-(1R,2S)-3,3-dimethyl-4-propan-2-ylcyclopentane-1,2-diol;trans-(1R,2R)-2-fluoro-1,2-dimethyl-3-propan-2-ylcyclopentan-1-ol;1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-amine;(1S)-1,2,2-trimethyl-3-propan-2-ylcyclopentan-1-ol is sourced from PubChem (CID 157217674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157217674 — identifiers, structure, computed properties (public domain)
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