2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate

C43H78O6 — CID 160745065

IUPAC2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CC2CCC1C2.CCC(C)(C)C(=O)OCCC1CCCCC1.CCC(C)(C)C(=O)OCCCC1CCCCC1
InChIInChI=1S/C15H28O2.C14H24O2.C14H26O2/c1-4-15(2,3)14(16)17-12-8-11-13-9-6-5-7-10-13;1-4-14(2,3)13(15)16-9-12-8-10-5-6-11(12)7-10;1-4-14(2,3)13(15)16-11-10-12-8-6-5-7-9-12/h13H,4-12H2,1-3H3;10-12H,4-9H2,1-3H3;12H,4-11H2,1-3H3
InChIKeyRWCATUBBSZEAEU-UHFFFAOYSA-N
MW691.09 g/mol
LogP11.66
Rot. Bonds15

About 2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate

2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate (PubChem CID 160745065) has the molecular formula C43H78O6 and a molecular weight of 691.09 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate
PubChem CID160745065
Molecular FormulaC43H78O6
Molecular Weight691.09 g/mol
Exact Mass690.58
IUPAC Name2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CC2CCC1C2.CCC(C)(C)C(=O)OCCC1CCCCC1.CCC(C)(C)C(=O)OCCCC1CCCCC1
InChIInChI=1S/C15H28O2.C14H24O2.C14H26O2/c1-4-15(2,3)14(16)17-12-8-11-13-9-6-5-7-10-13;1-4-14(2,3)13(15)16-9-12-8-10-5-6-11(12)7-10;1-4-14(2,3)13(15)16-11-10-12-8-6-5-7-9-12/h13H,4-12H2,1-3H3;10-12H,4-9H2,1-3H3;12H,4-11H2,1-3H3
InChIKeyRWCATUBBSZEAEU-UHFFFAOYSA-N
XLogP11.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.09
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 58422363
3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate
CID 134393945
4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate
CID 118041802
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 129190166
(6-cyclohexyl-6-methyl-4-oxoheptyl) 2,2-dimethylbutanoate
CID 59817118
piperidin-4-ylmethyl 2,2-dimethylbutanoate
CID 59513098
2-(1-adamantyl)ethyl 2,2-difluoropropanoate;1-adamantylmethyl 2,2-difluoropropanoate;2-adamantylmethyl 2,2-difluoropropanoate;2-bicyclo[2.2.1]heptanylmethyl 2,2-difluoropropanoate;cyclododecylmethyl 2,2-difluoropropanoate;cycloheptylmethyl 2,2-difluoropropanoate;4-cyclohexylbutyl 2,2-difluoropropanoate;(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2,2-difluoropropanoate;(3-methyl-1-adamantyl)methyl 2,2-difluoropropanoate;(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoropropanoate
CID 162170021
1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-bicyclo[2.2.1]heptanylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclododecylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cycloheptylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;4-cyclohexylbutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-cyclohexylethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;3-cyclohexylpropyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;oxan-2-ylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 157300247
(4-cyanophenyl) 4-[3-(2,2-dimethylbutanoyloxy)propyl]cyclohexane-1-carboxylate
CID 54566931
3-amino-1-(2-bicyclo[2.2.1]heptanyl)-3-ethylpentan-2-one
CID 116592595
[4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate
CID 59326379

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate (CID 160745065) is 2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CC2CCC1C2.CCC(C)(C)C(=O)OCCC1CCCCC1.CCC(C)(C)C(=O)OCCCC1CCCCC1.
What is the InChIKey of 2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate?
The InChIKey is RWCATUBBSZEAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2.C14H24O2.C14H26O2/c1-4-15(2,3)14(16)17-12-8-11-13-9-6-5-7-10-13;1-4-14(2,3)13(15)16-9-12-8-10-5-6-11(12)7-10;1-4-14(2,3)13(15)16-11-10-12-8-6-5-7-9-12/h13H,4-12H2,1-3H3;10-12H,4-9H2,1-3H3;12H,4-11H2,1-3H3.
What are the key properties of 2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate?
2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate has a molecular weight of 691.09 g/mol, XLogP of 11.66, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanylmethyl 2,2-dimethylbutanoate;2-cyclohexylethyl 2,2-dimethylbutanoate;3-cyclohexylpropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 160745065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).