2-(8-methyl-2-tricyclo[4.2.0.01,4]octanyl)propan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate

C22H38O2 — CID 123836226

IUPAC2-(8-methyl-2-tricyclo[4.2.0.01,4]octanyl)propan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OC(C)(C)C1CC2CC3CC(C)C321)C(C)C
InChIInChI=1S/C22H38O2/c1-13(2)12-21(8,14(3)4)19(23)24-20(6,7)18-11-17-10-16-9-15(5)22(16,17)18/h13-18H,9-12H2,1-8H3
InChIKeyYYDICSOUGPHUMK-UHFFFAOYSA-N
MW334.54 g/mol
LogP5.70
Rot. Bonds6

About 2-(8-methyl-2-tricyclo[4.2.0.01,4]octanyl)propan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate

2-(8-methyl-2-tricyclo[4.2.0.01,4]octanyl)propan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 123836226) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 2-(8-methyl-2-tricyclo[4.2.0.01,4]octanyl)propan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name2-(8-methyl-2-tricyclo[4.2.0.01,4]octanyl)propan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID123836226
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name2-(8-methyl-2-tricyclo[4.2.0.01,4]octanyl)propan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OC(C)(C)C1CC2CC3CC(C)C321)C(C)C
InChIInChI=1S/C22H38O2/c1-13(2)12-21(8,14(3)4)19(23)24-20(6,7)18-11-17-10-16-9-15(5)22(16,17)18/h13-18H,9-12H2,1-8H3
InChIKeyYYDICSOUGPHUMK-UHFFFAOYSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-2-tricyclo[4.2.0.01,4]octanyl)propan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of 2-(8-methyl-2-tricyclo[4.2.0.01,4]octanyl)propan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate (CID 123836226) is 2-(8-methyl-2-tricyclo[4.2.0.01,4]octanyl)propan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 2-(8-methyl-2-tricyclo[4.2.0.01,4]octanyl)propan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for 2-(8-methyl-2-tricyclo[4.2.0.01,4]octanyl)propan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate is CC(C)CC(C)(C(=O)OC(C)(C)C1CC2CC3CC(C)C321)C(C)C.
What is the InChIKey of 2-(8-methyl-2-tricyclo[4.2.0.01,4]octanyl)propan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is YYDICSOUGPHUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-13(2)12-21(8,14(3)4)19(23)24-20(6,7)18-11-17-10-16-9-15(5)22(16,17)18/h13-18H,9-12H2,1-8H3.
What are the key properties of 2-(8-methyl-2-tricyclo[4.2.0.01,4]octanyl)propan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate?
2-(8-methyl-2-tricyclo[4.2.0.01,4]octanyl)propan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 334.54 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-2-tricyclo[4.2.0.01,4]octanyl)propan-2-yl 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123836226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).