1-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl 2-methylprop-2-enoate

C16H26O4 — CID 141010947

IUPAC1-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)O[C@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C16H26O4/c1-10(2)13(17)19-11(3)20-16(18)9-12-7-8-15(16,6)14(12,4)5/h11-12,18H,1,7-9H2,2-6H3/t11?,12-,15-,16-/m1/s1
InChIKeyLVNUODZUZHWDKH-JHHHBPTKSA-N
MW282.38 g/mol
LogP3.00
Rot. Bonds4

About 1-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl 2-methylprop-2-enoate

1-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl 2-methylprop-2-enoate (PubChem CID 141010947) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl 2-methylprop-2-enoate
PubChem CID141010947
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name1-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)O[C@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C16H26O4/c1-10(2)13(17)19-11(3)20-16(18)9-12-7-8-15(16,6)14(12,4)5/h11-12,18H,1,7-9H2,2-6H3/t11?,12-,15-,16-/m1/s1
InChIKeyLVNUODZUZHWDKH-JHHHBPTKSA-N
XLogP3.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 141031450
1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethyl 2-methylprop-2-enoate
CID 141470621
[1,7,7-trimethyl-2-(2-methylprop-2-enoyloxymethyl)-2-bicyclo[2.2.1]heptanyl]methyl 2-methylprop-2-enoate
CID 163406255
propan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 102378092
1,7,7-trimethyl-2-trimethylsilyloxybicyclo[2.2.1]heptan-2-ol
CID 141237439
(2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 141422375
1-cyclopentyloxyethyl 2-methylprop-2-enoate
CID 68973043
1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 2-methylprop-2-enoate
CID 146210315
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
propan-2-yl 2-methylprop-2-enoate
CID 146421311
1-(1-adamantyloxy)ethyl 2-methylprop-2-enoate;1-(1-adamantyloxy)ethyl prop-2-enoate;2-cyclohexylpropan-2-yl 2-methylprop-2-enoate;1,1-dicyclohexylethyl 2-methylprop-2-enoate;1,1-dicyclohexylethyl prop-2-enoate;(1-methylcycloheptyl) 2-methylprop-2-enoate;(1-methylcycloheptyl) prop-2-enoate;(1-methylcyclohexyl) 2-methylprop-2-enoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 157412308
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 18786802

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl 2-methylprop-2-enoate (CID 141010947) is 1-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)O[C@]1(O)C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of 1-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl 2-methylprop-2-enoate?
The InChIKey is LVNUODZUZHWDKH-JHHHBPTKSA-N. The full InChI is InChI=1S/C16H26O4/c1-10(2)13(17)19-11(3)20-16(18)9-12-7-8-15(16,6)14(12,4)5/h11-12,18H,1,7-9H2,2-6H3/t11?,12-,15-,16-/m1/s1.
What are the key properties of 1-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl 2-methylprop-2-enoate?
1-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl 2-methylprop-2-enoate has a molecular weight of 282.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 141010947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).