tert-butyl 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate

C16H28O3 — CID 54479555

IUPACtert-butyl 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate
SMILESCC(C)(C)OC(=O)CC1(O)CC2CCC1(C)C2(C)C
InChIInChI=1S/C16H28O3/c1-13(2,3)19-12(17)10-16(18)9-11-7-8-15(16,6)14(11,4)5/h11,18H,7-10H2,1-6H3
InChIKeyXOAWPGVVSWIJFS-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate

tert-butyl 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 54479555) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is tert-butyl 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID54479555
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nametert-butyl 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate
SMILESCC(C)(C)OC(=O)CC1(O)CC2CCC1(C)C2(C)C
InChIInChI=1S/C16H28O3/c1-13(2,3)19-12(17)10-16(18)9-11-7-8-15(16,6)14(11,4)5/h11,18H,7-10H2,1-6H3
InChIKeyXOAWPGVVSWIJFS-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-Hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)acetic acid
CID 3439780
2-{2-Hydroxybicyclo[2.2.1]heptan-2-yl}acetic acid
CID 14958326
3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 2750884
2-Hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
CID 2770860
Cambridge id 7203699
CID 23679227
[5,5,5-Trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58776678
(1,1,1-Trifluoro-2-methylpropan-2-yl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 60109227
3'-Ethyl-3'-methyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one
CID 130433105
3'-Ethyl-3'-propyl-5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)spiro[bicyclo[2.2.1]heptane-2,5'-oxolane]-2'-one
CID 169812111
(1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 6543878
(1R,2S,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 7054452
Ethyl [(1s,2s,4r)-2-hydroxy-7,7-dimethyl-1-vinylbicyclo[2.2.1]hept-2-yl]acetate
CID 15479313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of tert-butyl 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate (CID 54479555) is tert-butyl 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for tert-butyl 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for tert-butyl 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate is CC(C)(C)OC(=O)CC1(O)CC2CCC1(C)C2(C)C.
What is the InChIKey of tert-butyl 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is XOAWPGVVSWIJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-13(2,3)19-12(17)10-16(18)9-11-7-8-15(16,6)14(11,4)5/h11,18H,7-10H2,1-6H3.
What are the key properties of tert-butyl 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate?
tert-butyl 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 268.40 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 54479555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).