[2-bicyclo[2.2.1]heptanyl(2,2-dimethylpropoxy)methyl] 2,2,4,4-tetramethylpentanoate

C22H40O3 — CID 123463265

IUPAC[2-bicyclo[2.2.1]heptanyl(2,2-dimethylpropoxy)methyl] 2,2,4,4-tetramethylpentanoate
SMILESCC(C)(C)COC(OC(=O)C(C)(C)CC(C)(C)C)C1CC2CCC1C2
InChIInChI=1S/C22H40O3/c1-20(2,3)13-22(7,8)19(23)25-18(24-14-21(4,5)6)17-12-15-9-10-16(17)11-15/h15-18H,9-14H2,1-8H3
InChIKeyLJZJDIAEPASUTD-UHFFFAOYSA-N
MW352.56 g/mol
LogP5.82
Rot. Bonds6

About [2-bicyclo[2.2.1]heptanyl(2,2-dimethylpropoxy)methyl] 2,2,4,4-tetramethylpentanoate

[2-bicyclo[2.2.1]heptanyl(2,2-dimethylpropoxy)methyl] 2,2,4,4-tetramethylpentanoate (PubChem CID 123463265) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is [2-bicyclo[2.2.1]heptanyl(2,2-dimethylpropoxy)methyl] 2,2,4,4-tetramethylpentanoate.

Molecular Properties

Compound Name[2-bicyclo[2.2.1]heptanyl(2,2-dimethylpropoxy)methyl] 2,2,4,4-tetramethylpentanoate
PubChem CID123463265
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name[2-bicyclo[2.2.1]heptanyl(2,2-dimethylpropoxy)methyl] 2,2,4,4-tetramethylpentanoate
SMILESCC(C)(C)COC(OC(=O)C(C)(C)CC(C)(C)C)C1CC2CCC1C2
InChIInChI=1S/C22H40O3/c1-20(2,3)13-22(7,8)19(23)25-18(24-14-21(4,5)6)17-12-15-9-10-16(17)11-15/h15-18H,9-14H2,1-8H3
InChIKeyLJZJDIAEPASUTD-UHFFFAOYSA-N
XLogP5.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-bicyclo[2.2.1]heptanyl(2,2-dimethylpropoxy)methyl] 2,2,4,4-tetramethylpentanoate?
The IUPAC name of [2-bicyclo[2.2.1]heptanyl(2,2-dimethylpropoxy)methyl] 2,2,4,4-tetramethylpentanoate (CID 123463265) is [2-bicyclo[2.2.1]heptanyl(2,2-dimethylpropoxy)methyl] 2,2,4,4-tetramethylpentanoate.
What is the SMILES notation for [2-bicyclo[2.2.1]heptanyl(2,2-dimethylpropoxy)methyl] 2,2,4,4-tetramethylpentanoate?
The canonical SMILES for [2-bicyclo[2.2.1]heptanyl(2,2-dimethylpropoxy)methyl] 2,2,4,4-tetramethylpentanoate is CC(C)(C)COC(OC(=O)C(C)(C)CC(C)(C)C)C1CC2CCC1C2.
What is the InChIKey of [2-bicyclo[2.2.1]heptanyl(2,2-dimethylpropoxy)methyl] 2,2,4,4-tetramethylpentanoate?
The InChIKey is LJZJDIAEPASUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-20(2,3)13-22(7,8)19(23)25-18(24-14-21(4,5)6)17-12-15-9-10-16(17)11-15/h15-18H,9-14H2,1-8H3.
What are the key properties of [2-bicyclo[2.2.1]heptanyl(2,2-dimethylpropoxy)methyl] 2,2,4,4-tetramethylpentanoate?
[2-bicyclo[2.2.1]heptanyl(2,2-dimethylpropoxy)methyl] 2,2,4,4-tetramethylpentanoate has a molecular weight of 352.56 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bicyclo[2.2.1]heptanyl(2,2-dimethylpropoxy)methyl] 2,2,4,4-tetramethylpentanoate is sourced from PubChem (CID 123463265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).