ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate

C31H54O3 — CID 145337320

IUPACethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate
SMILESCC.CC(C)(C)CC(c1ccccc1)C(C)(C)C(C)(C)CC(C)(C(=O)OCC1CO1)C(C)(C)C
InChIInChI=1S/C29H48O3.C2H6/c1-25(2,3)17-23(21-15-13-12-14-16-21)28(9,10)27(7,8)20-29(11,26(4,5)6)24(30)32-19-22-18-31-22;1-2/h12-16,22-23H,17-20H2,1-11H3;1-2H3
InChIKeySJKCEZLYJAQCRE-UHFFFAOYSA-N
MW474.77 g/mol
LogP8.67
Rot. Bonds9

About ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate

ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate (PubChem CID 145337320) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate.

Molecular Properties

Compound Nameethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate
PubChem CID145337320
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Nameethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate
SMILESCC.CC(C)(C)CC(c1ccccc1)C(C)(C)C(C)(C)CC(C)(C(=O)OCC1CO1)C(C)(C)C
InChIInChI=1S/C29H48O3.C2H6/c1-25(2,3)17-23(21-15-13-12-14-16-21)28(9,10)27(7,8)20-29(11,26(4,5)6)24(30)32-19-22-18-31-22;1-2/h12-16,22-23H,17-20H2,1-11H3;1-2H3
InChIKeySJKCEZLYJAQCRE-UHFFFAOYSA-N
XLogP8.67
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate with MolForge

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Launch Full Analysis

Related Compounds

oxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate
CID 144685019
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate
CID 90244525
1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate
CID 129175221
ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane
CID 157264623
oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate
CID 23386527
oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
CID 58610629
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-benzoyl-2-methylbutyl)-2,4,4-trimethylpentanedioate
CID 23391469
butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 157382303
1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene
CID 153349728
2-ethylsulfanylethyl 2-tert-butyl-4,4,5,5,8,8-hexamethyl-6-phenylnonanoate
CID 144527031
2-[3-[2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-[4-(sulfanylmethyl)phenyl]nonanoyl]oxypropyl-(3-sulfinopropyl)amino]ethyl-(3-hydroxysulfanylpropyl)-dimethylazanium
CID 171508546

Frequently Asked Questions

What is the IUPAC name of ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate?
The IUPAC name of ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate (CID 145337320) is ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate.
What is the SMILES notation for ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate?
The canonical SMILES for ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate is CC.CC(C)(C)CC(c1ccccc1)C(C)(C)C(C)(C)CC(C)(C(=O)OCC1CO1)C(C)(C)C.
What is the InChIKey of ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate?
The InChIKey is SJKCEZLYJAQCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O3.C2H6/c1-25(2,3)17-23(21-15-13-12-14-16-21)28(9,10)27(7,8)20-29(11,26(4,5)6)24(30)32-19-22-18-31-22;1-2/h12-16,22-23H,17-20H2,1-11H3;1-2H3.
What are the key properties of ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate?
ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate has a molecular weight of 474.77 g/mol, XLogP of 8.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate is sourced from PubChem (CID 145337320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).