[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate

C17H28O2 — CID 21131318

IUPAC[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C2CC3CCC2C3)CCCC1
InChIInChI=1S/C17H28O2/c1-3-12(2)16(18)19-17(8-4-5-9-17)15-11-13-6-7-14(15)10-13/h12-15H,3-11H2,1-2H3
InChIKeyPXESJOKEZVNFOE-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.32
Rot. Bonds4

About [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate

[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate (PubChem CID 21131318) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate
PubChem CID21131318
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C2CC3CCC2C3)CCCC1
InChIInChI=1S/C17H28O2/c1-3-12(2)16(18)19-17(8-4-5-9-17)15-11-13-6-7-14(15)10-13/h12-15H,3-11H2,1-2H3
InChIKeyPXESJOKEZVNFOE-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate
CID 162255699
[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 163778187
[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2-methylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate;(1-cyclohexylcyclohexyl) 2-methylbutanoate;(1-cyclohexylcyclopentyl) 2-methylbutanoate;(1-cyclopentylcyclohexyl) 2-methylbutanoate;(1-cyclopentylcyclopentyl) 2-methylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;3-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-3-yl 2,2-dimethylbutanoate;2-(7-oxabicyclo[2.2.1]heptan-2-yl)propan-2-yl 2,2-dimethylbutanoate
CID 159581339
[5,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 121423046
(1-pentan-3-ylcyclopentyl) 2-methylbutanoate
CID 121368391
CID 163909686
CID 163909686
[1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate
CID 122533352
[2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate
CID 122644604
ethane;(1-ethylcyclopentyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91327954
(1,8-dihydroxy-3-tricyclo[4.3.1.13,8]undecanyl) 2-methylbutanoate
CID 20752223
[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2-methylbutanoate;[cyclohexyl(methoxy)methyl] 2-methylbutanoate;cyclohexyloxymethyl 2-methylbutanoate;[cyclopentyl(methoxy)methyl] 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;(1-ethoxy-2-methylpropyl) 2-methylbutanoate;(2-ethyl-1-methoxybutyl) 2-methylbutanoate;methoxymethyl 2-methylbutanoate;(1-methoxy-2-methylpropyl) 2-methylbutanoate
CID 160577369
2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;methyl 2-methylbutanoate
CID 90911284

Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate?
The IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate (CID 21131318) is [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate is CCC(C)C(=O)OC1(C2CC3CCC2C3)CCCC1.
What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate?
The InChIKey is PXESJOKEZVNFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-3-12(2)16(18)19-17(8-4-5-9-17)15-11-13-6-7-14(15)10-13/h12-15H,3-11H2,1-2H3.
What are the key properties of [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate?
[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate has a molecular weight of 264.41 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate is sourced from PubChem (CID 21131318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).