2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate

C22H34O2 — CID 59409263

IUPAC2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(C)C12CC3CC4C5CC(CC41)CC2C5C3
InChIInChI=1S/C22H34O2/c1-5-12(2)20(23)24-21(3,4)22-11-14-7-16-15-6-13(9-18(16)22)10-19(22)17(15)8-14/h12-19H,5-11H2,1-4H3
InChIKeyORHMLHXGBUODHH-UHFFFAOYSA-N
MW330.51 g/mol
LogP5.06
Rot. Bonds4

About 2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate

2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate (PubChem CID 59409263) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate.

Molecular Properties

Compound Name2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate
PubChem CID59409263
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(C)C12CC3CC4C5CC(CC41)CC2C5C3
InChIInChI=1S/C22H34O2/c1-5-12(2)20(23)24-21(3,4)22-11-14-7-16-15-6-13(9-18(16)22)10-19(22)17(15)8-14/h12-19H,5-11H2,1-4H3
InChIKeyORHMLHXGBUODHH-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate?
The IUPAC name of 2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate (CID 59409263) is 2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate.
What is the SMILES notation for 2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate?
The canonical SMILES for 2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate is CCC(C)C(=O)OC(C)(C)C12CC3CC4C5CC(CC41)CC2C5C3.
What is the InChIKey of 2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate?
The InChIKey is ORHMLHXGBUODHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-5-12(2)20(23)24-21(3,4)22-11-14-7-16-15-6-13(9-18(16)22)10-19(22)17(15)8-14/h12-19H,5-11H2,1-4H3.
What are the key properties of 2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate?
2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate has a molecular weight of 330.51 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate is sourced from PubChem (CID 59409263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).