2-tert-butyl-2,3-dimethyl-3-(2,3,3,4,4,5,5,6,6,7,7-undecamethyldecan-2-yl)oxirane

C29H58O — CID 19763460

IUPAC2-tert-butyl-2,3-dimethyl-3-(2,3,3,4,4,5,5,6,6,7,7-undecamethyldecan-2-yl)oxirane
SMILESCCCC(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C1(C)OC1(C)C(C)(C)C
InChIInChI=1S/C29H58O/c1-19-20-22(5,6)23(7,8)24(9,10)25(11,12)26(13,14)27(15,16)29(18)28(17,30-29)21(2,3)4/h19-20H2,1-18H3
InChIKeyJIKAXBOCAAWEGU-UHFFFAOYSA-N
MW422.78 g/mol
LogP9.54
Rot. Bonds8

About 2-tert-butyl-2,3-dimethyl-3-(2,3,3,4,4,5,5,6,6,7,7-undecamethyldecan-2-yl)oxirane

2-tert-butyl-2,3-dimethyl-3-(2,3,3,4,4,5,5,6,6,7,7-undecamethyldecan-2-yl)oxirane (PubChem CID 19763460) has the molecular formula C29H58O and a molecular weight of 422.78 g/mol. Its IUPAC name is 2-tert-butyl-2,3-dimethyl-3-(2,3,3,4,4,5,5,6,6,7,7-undecamethyldecan-2-yl)oxirane.

Molecular Properties

Compound Name2-tert-butyl-2,3-dimethyl-3-(2,3,3,4,4,5,5,6,6,7,7-undecamethyldecan-2-yl)oxirane
PubChem CID19763460
Molecular FormulaC29H58O
Molecular Weight422.78 g/mol
Exact Mass422.45
IUPAC Name2-tert-butyl-2,3-dimethyl-3-(2,3,3,4,4,5,5,6,6,7,7-undecamethyldecan-2-yl)oxirane
SMILESCCCC(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C1(C)OC1(C)C(C)(C)C
InChIInChI=1S/C29H58O/c1-19-20-22(5,6)23(7,8)24(9,10)25(11,12)26(13,14)27(15,16)29(18)28(17,30-29)21(2,3)4/h19-20H2,1-18H3
InChIKeyJIKAXBOCAAWEGU-UHFFFAOYSA-N
XLogP9.54
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.78
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2,3-dimethyl-3-(2,3,3,4,4,5,5,6,6,7,7-undecamethyldecan-2-yl)oxirane?
The IUPAC name of 2-tert-butyl-2,3-dimethyl-3-(2,3,3,4,4,5,5,6,6,7,7-undecamethyldecan-2-yl)oxirane (CID 19763460) is 2-tert-butyl-2,3-dimethyl-3-(2,3,3,4,4,5,5,6,6,7,7-undecamethyldecan-2-yl)oxirane.
What is the SMILES notation for 2-tert-butyl-2,3-dimethyl-3-(2,3,3,4,4,5,5,6,6,7,7-undecamethyldecan-2-yl)oxirane?
The canonical SMILES for 2-tert-butyl-2,3-dimethyl-3-(2,3,3,4,4,5,5,6,6,7,7-undecamethyldecan-2-yl)oxirane is CCCC(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C1(C)OC1(C)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-2,3-dimethyl-3-(2,3,3,4,4,5,5,6,6,7,7-undecamethyldecan-2-yl)oxirane?
The InChIKey is JIKAXBOCAAWEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O/c1-19-20-22(5,6)23(7,8)24(9,10)25(11,12)26(13,14)27(15,16)29(18)28(17,30-29)21(2,3)4/h19-20H2,1-18H3.
What are the key properties of 2-tert-butyl-2,3-dimethyl-3-(2,3,3,4,4,5,5,6,6,7,7-undecamethyldecan-2-yl)oxirane?
2-tert-butyl-2,3-dimethyl-3-(2,3,3,4,4,5,5,6,6,7,7-undecamethyldecan-2-yl)oxirane has a molecular weight of 422.78 g/mol, XLogP of 9.54, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2,3-dimethyl-3-(2,3,3,4,4,5,5,6,6,7,7-undecamethyldecan-2-yl)oxirane is sourced from PubChem (CID 19763460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).