[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate

C17H30O3 — CID 58252791

IUPAC[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1CC2CC(C)(C)O
InChIInChI=1S/C17H30O3/c1-6-16(2,3)15(18)20-14-9-11-7-12(14)8-13(11)10-17(4,5)19/h11-14,19H,6-10H2,1-5H3
InChIKeyFAVKWWXKRDOHJH-UHFFFAOYSA-N
MW282.42 g/mol
LogP3.54
Rot. Bonds5

About [5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate

[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate (PubChem CID 58252791) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is [5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
PubChem CID58252791
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1CC2CC(C)(C)O
InChIInChI=1S/C17H30O3/c1-6-16(2,3)15(18)20-14-9-11-7-12(14)8-13(11)10-17(4,5)19/h11-14,19H,6-10H2,1-5H3
InChIKeyFAVKWWXKRDOHJH-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

[5-(2-ethyl-2-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 163675074
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 18336307
[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
CID 11176707
[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 71004666
[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123796046
[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 59616257
[3-(cyanomethyl)-6-bicyclo[3.2.1]octanyl] 2,2-dimethylbutanoate
CID 126735845
[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 59623490
methoxymethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
CID 158143407
[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 158587212
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
2-[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
CID 129070740

Frequently Asked Questions

What is the IUPAC name of [5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The IUPAC name of [5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate (CID 58252791) is [5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The canonical SMILES for [5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC1CC2CC(C)(C)O.
What is the InChIKey of [5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The InChIKey is FAVKWWXKRDOHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-6-16(2,3)15(18)20-14-9-11-7-12(14)8-13(11)10-17(4,5)19/h11-14,19H,6-10H2,1-5H3.
What are the key properties of [5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
[5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate has a molecular weight of 282.42 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58252791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).