oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate

C20H27NO3 — CID 23386527

IUPACoxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate
SMILESCCC(C)(CC(CC(C)C#N)c1ccccc1)C(=O)OCC1CO1
InChIInChI=1S/C20H27NO3/c1-4-20(3,19(22)24-14-18-13-23-18)11-17(10-15(2)12-21)16-8-6-5-7-9-16/h5-9,15,17-18H,4,10-11,13-14H2,1-3H3
InChIKeyKAELUAJAXSLLLZ-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.07
Rot. Bonds9

About oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate

oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate (PubChem CID 23386527) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate
PubChem CID23386527
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Nameoxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate
SMILESCCC(C)(CC(CC(C)C#N)c1ccccc1)C(=O)OCC1CO1
InChIInChI=1S/C20H27NO3/c1-4-20(3,19(22)24-14-18-13-23-18)11-17(10-15(2)12-21)16-8-6-5-7-9-16/h5-9,15,17-18H,4,10-11,13-14H2,1-3H3
InChIKeyKAELUAJAXSLLLZ-UHFFFAOYSA-N
XLogP4.07
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate
CID 90244525
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 2-ethyl-2-methyl-4-[3-[2-methyl-1-[[3-[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxy-2,2-bis[[[2-methyl-2-[3-[4-methyl-4-(oxiran-2-ylmethoxycarbonyl)hexan-2-yl]phenyl]propanoyl]amino]oxymethyl]propoxy]amino]-1-oxopropan-2-yl]phenyl]pentanoate
CID 58864080
oxiran-2-ylmethyl 2-tert-butyl-2,3,4,4,7,7-hexamethyl-5-phenyloctanoate
CID 144685019
ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate
CID 145337320
oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
CID 58610629
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-benzoyl-2-methylbutyl)-2,4,4-trimethylpentanedioate
CID 23391469
ethyl 8-bromo-6-[4-(hydroxymethyl)phenyl]-2,2-dimethyl-8-[4-(oxiran-2-ylmethoxymethyl)phenyl]-4-phenyloctanoate
CID 121309047
lithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide
CID 163931588
2-[(4-butan-2-ylphenyl)methoxymethyl]oxirane;1-O-[4-[1-(4-hydroxyphenyl)-1-(4-methylphenyl)ethyl]phenyl] 5-O-(oxiran-2-ylmethyl) 4-ethyl-2-methylpentanedioate;methane;oxiran-2-ylmethyl 2-ethyl-2,4-dimethylpentanoate;oxiran-2-ylmethyl 2-ethyl-4-[4-(oxiran-2-ylmethoxymethyl)phenyl]pentanoate;2-[[4-(4-phenylhexan-2-yl)phenyl]methoxymethyl]oxirane
CID 161323391
butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 157382303
1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59790513

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate?
The IUPAC name of oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate (CID 23386527) is oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate.
What is the SMILES notation for oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate?
The canonical SMILES for oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate is CCC(C)(CC(CC(C)C#N)c1ccccc1)C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate?
The InChIKey is KAELUAJAXSLLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-4-20(3,19(22)24-14-18-13-23-18)11-17(10-15(2)12-21)16-8-6-5-7-9-16/h5-9,15,17-18H,4,10-11,13-14H2,1-3H3.
What are the key properties of oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate?
oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate has a molecular weight of 329.44 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate is sourced from PubChem (CID 23386527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).