1-(2-bicyclo[2.2.1]heptanyloxy)propyl 2-tert-butyl-2,4,4-trimethylpentanoate

C22H40O3 — CID 123766101

IUPAC1-(2-bicyclo[2.2.1]heptanyloxy)propyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCC(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)OC1CC2CCC1C2
InChIInChI=1S/C22H40O3/c1-9-18(24-17-13-15-10-11-16(17)12-15)25-19(23)22(8,21(5,6)7)14-20(2,3)4/h15-18H,9-14H2,1-8H3
InChIKeyXRBKYIKIJUCCEF-UHFFFAOYSA-N
MW352.56 g/mol
LogP5.96
Rot. Bonds6

About 1-(2-bicyclo[2.2.1]heptanyloxy)propyl 2-tert-butyl-2,4,4-trimethylpentanoate

1-(2-bicyclo[2.2.1]heptanyloxy)propyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 123766101) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyloxy)propyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyloxy)propyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID123766101
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name1-(2-bicyclo[2.2.1]heptanyloxy)propyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCCC(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)OC1CC2CCC1C2
InChIInChI=1S/C22H40O3/c1-9-18(24-17-13-15-10-11-16(17)12-15)25-19(23)22(8,21(5,6)7)14-20(2,3)4/h15-18H,9-14H2,1-8H3
InChIKeyXRBKYIKIJUCCEF-UHFFFAOYSA-N
XLogP5.96
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 ≤ 55.96
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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Related Compounds

1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123586201
[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate
CID 118200316
3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid
CID 170686478
2-bicyclo[2.2.1]heptanyl 2-amino-2-methylpropanoate
CID 58139000
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118580056
[2-bicyclo[2.2.1]heptanyl(2,2-dimethylpropoxy)methyl] 2,2,4,4-tetramethylpentanoate
CID 123463265
[2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate
CID 89342299
[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate
CID 118910595
4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
CID 11859572
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
CID 18389358
[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 146882115
(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyloxy)propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyloxy)propyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 123766101) is 1-(2-bicyclo[2.2.1]heptanyloxy)propyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyloxy)propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyloxy)propyl 2-tert-butyl-2,4,4-trimethylpentanoate is CCC(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)OC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyloxy)propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is XRBKYIKIJUCCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-9-18(24-17-13-15-10-11-16(17)12-15)25-19(23)22(8,21(5,6)7)14-20(2,3)4/h15-18H,9-14H2,1-8H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyloxy)propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
1-(2-bicyclo[2.2.1]heptanyloxy)propyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 352.56 g/mol, XLogP of 5.96, 6 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)propyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 123766101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).