fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate

C17H27F3O2 — CID 90738806

IUPACfluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.FC(F)F
InChIInChI=1S/C16H26O2.CHF3/c1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;2-1(3)4/h10-14H,4-9H2,1-3H3;1H
InChIKeyARLFSLGJUCAQQP-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.97
Rot. Bonds3

About fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate

fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate (PubChem CID 90738806) has the molecular formula C17H27F3O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate.

Molecular Properties

Compound Namefluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate
PubChem CID90738806
Molecular FormulaC17H27F3O2
Molecular Weight320.39 g/mol
Exact Mass320.20
IUPAC Namefluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.FC(F)F
InChIInChI=1S/C16H26O2.CHF3/c1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;2-1(3)4/h10-14H,4-9H2,1-3H3;1H
InChIKeyARLFSLGJUCAQQP-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91274644
(2-methyl-2-adamantyl) 2,3-dimethylbutanoate
CID 20756287
(2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate
CID 157391393
[2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate
CID 122644604
[2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate
CID 23528271
[2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate
CID 23528269
1,1-difluoro-2-[2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid
CID 87141641
[2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate
CID 23528273
ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 91267656
(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate
CID 148916900
(2-methyl-2-adamantyl) 2-prop-2-enoyloxypropanoate
CID 69442328

Frequently Asked Questions

What is the IUPAC name of fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate?
The IUPAC name of fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate (CID 90738806) is fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate.
What is the SMILES notation for fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate?
The canonical SMILES for fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate is CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.FC(F)F.
What is the InChIKey of fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate?
The InChIKey is ARLFSLGJUCAQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.CHF3/c1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;2-1(3)4/h10-14H,4-9H2,1-3H3;1H.
What are the key properties of fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate?
fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate has a molecular weight of 320.39 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate is sourced from PubChem (CID 90738806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).