(3-octyldioxiran-3-yl) 2,2-ditert-butylpentanoate

C22H42O4 — CID 141352062

IUPAC(3-octyldioxiran-3-yl) 2,2-ditert-butylpentanoate
SMILESCCCCCCCCC1(OC(=O)C(CCC)(C(C)(C)C)C(C)(C)C)OO1
InChIInChI=1S/C22H42O4/c1-9-11-12-13-14-15-17-22(25-26-22)24-18(23)21(16-10-2,19(3,4)5)20(6,7)8/h9-17H2,1-8H3
InChIKeyWSJPQNBRTZAIDG-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.77
Rot. Bonds11

About (3-octyldioxiran-3-yl) 2,2-ditert-butylpentanoate

(3-octyldioxiran-3-yl) 2,2-ditert-butylpentanoate (PubChem CID 141352062) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is (3-octyldioxiran-3-yl) 2,2-ditert-butylpentanoate.

Molecular Properties

Compound Name(3-octyldioxiran-3-yl) 2,2-ditert-butylpentanoate
PubChem CID141352062
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name(3-octyldioxiran-3-yl) 2,2-ditert-butylpentanoate
SMILESCCCCCCCCC1(OC(=O)C(CCC)(C(C)(C)C)C(C)(C)C)OO1
InChIInChI=1S/C22H42O4/c1-9-11-12-13-14-15-17-22(25-26-22)24-18(23)21(16-10-2,19(3,4)5)20(6,7)8/h9-17H2,1-8H3
InChIKeyWSJPQNBRTZAIDG-UHFFFAOYSA-N
XLogP6.77
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3-heptadecyldioxiran-3-yl)oxysilane
CID 173121350
methyl 2-methyl-2-piperazin-1-yloctanoate
CID 54894792
aluminum tris(2,2-ditert-butyloctadecanoate)
CID 173347766
(1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate
CID 90836532
hexane;2-methoxy-2-methylpropane;propan-2-one
CID 88654255
2-(3-pentyldioxiran-3-yl)oxyethanol
CID 88713180
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
methyl 2-chloro-2-methyldodecanoate
CID 14293501
heptyl 2,2-dimethylpentanoate
CID 138486216
methyl 2-methyl-2-sulfanylnonadecanoate
CID 88720330

Frequently Asked Questions

What is the IUPAC name of (3-octyldioxiran-3-yl) 2,2-ditert-butylpentanoate?
The IUPAC name of (3-octyldioxiran-3-yl) 2,2-ditert-butylpentanoate (CID 141352062) is (3-octyldioxiran-3-yl) 2,2-ditert-butylpentanoate.
What is the SMILES notation for (3-octyldioxiran-3-yl) 2,2-ditert-butylpentanoate?
The canonical SMILES for (3-octyldioxiran-3-yl) 2,2-ditert-butylpentanoate is CCCCCCCCC1(OC(=O)C(CCC)(C(C)(C)C)C(C)(C)C)OO1.
What is the InChIKey of (3-octyldioxiran-3-yl) 2,2-ditert-butylpentanoate?
The InChIKey is WSJPQNBRTZAIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-9-11-12-13-14-15-17-22(25-26-22)24-18(23)21(16-10-2,19(3,4)5)20(6,7)8/h9-17H2,1-8H3.
What are the key properties of (3-octyldioxiran-3-yl) 2,2-ditert-butylpentanoate?
(3-octyldioxiran-3-yl) 2,2-ditert-butylpentanoate has a molecular weight of 370.57 g/mol, XLogP of 6.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-octyldioxiran-3-yl) 2,2-ditert-butylpentanoate is sourced from PubChem (CID 141352062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).