[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate

C18H32O3 — CID 118200316

IUPAC[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC(C)C)OC1CC2CCC1C2
InChIInChI=1S/C18H32O3/c1-6-18(4,5)17(19)21-16(9-12(2)3)20-15-11-13-7-8-14(15)10-13/h12-16H,6-11H2,1-5H3
InChIKeyBFBAEVFGJCHPCD-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.54
Rot. Bonds7

About [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate

[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate (PubChem CID 118200316) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate
PubChem CID118200316
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC(C)C)OC1CC2CCC1C2
InChIInChI=1S/C18H32O3/c1-6-18(4,5)17(19)21-16(9-12(2)3)20-15-11-13-7-8-14(15)10-13/h12-16H,6-11H2,1-5H3
InChIKeyBFBAEVFGJCHPCD-UHFFFAOYSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.54
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 [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate?
The IUPAC name of [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate (CID 118200316) is [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(CC(C)C)OC1CC2CCC1C2.
What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate?
The InChIKey is BFBAEVFGJCHPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-6-18(4,5)17(19)21-16(9-12(2)3)20-15-11-13-7-8-14(15)10-13/h12-16H,6-11H2,1-5H3.
What are the key properties of [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate?
[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate has a molecular weight of 296.45 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118200316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).