1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethyl 2,2-dimethylbutanoate

C23H36O3 — CID 58807719

IUPAC1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)OCC12CC3CC4C5CC(CC41)CC2C5C3
InChIInChI=1S/C23H36O3/c1-5-22(3,4)21(24)26-13(2)25-12-23-11-15-7-17-16-6-14(9-19(17)23)10-20(23)18(16)8-15/h13-20H,5-12H2,1-4H3
InChIKeyRCXXOUKMZIKOBD-UHFFFAOYSA-N
MW360.54 g/mol
LogP5.04
Rot. Bonds6

About 1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethyl 2,2-dimethylbutanoate

1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethyl 2,2-dimethylbutanoate (PubChem CID 58807719) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethyl 2,2-dimethylbutanoate
PubChem CID58807719
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)OCC12CC3CC4C5CC(CC41)CC2C5C3
InChIInChI=1S/C23H36O3/c1-5-22(3,4)21(24)26-13(2)25-12-23-11-15-7-17-16-6-14(9-19(17)23)10-20(23)18(16)8-15/h13-20H,5-12H2,1-4H3
InChIKeyRCXXOUKMZIKOBD-UHFFFAOYSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.04
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

tert-butyl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;methane;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate
CID 158164406
1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 59805445
1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 59687798
1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate
CID 22082296
ethane;methane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;1-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate;2-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2,2-dimethylbutanoate
CID 159020969
2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate
CID 59409263
[2-(2,3-dimethylbutan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[4-(2-methylbutan-2-yloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[2-(2-methylbutan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(2,3,3-trimethylbutan-2-yloxy)ethyl] 2,2-dimethylbutanoate;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate
CID 90847089
1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl 2,2-dimethylbutanoate
CID 90180568
4-O-(1-adamantylmethyl) 1-O-(1-ethoxyethyl) 2-ethyl-2-methylbutanedioate
CID 22090266
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
[1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate
CID 59349981
(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate
CID 59854404

Frequently Asked Questions

What is the IUPAC name of 1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethyl 2,2-dimethylbutanoate (CID 58807719) is 1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)OCC12CC3CC4C5CC(CC41)CC2C5C3.
What is the InChIKey of 1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethyl 2,2-dimethylbutanoate?
The InChIKey is RCXXOUKMZIKOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-5-22(3,4)21(24)26-13(2)25-12-23-11-15-7-17-16-6-14(9-19(17)23)10-20(23)18(16)8-15/h13-20H,5-12H2,1-4H3.
What are the key properties of 1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethyl 2,2-dimethylbutanoate?
1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 360.54 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58807719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).