oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate

C17H24O3 — CID 143687856

IUPACoxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate
SMILESCC(C)(C)C(C)(C)c1ccc(C(=O)OCC2CO2)cc1
InChIInChI=1S/C17H24O3/c1-16(2,3)17(4,5)13-8-6-12(7-9-13)15(18)20-11-14-10-19-14/h6-9,14H,10-11H2,1-5H3
InChIKeyDEQVSYWJDPYUMG-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.57
Rot. Bonds4

About oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate

oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate (PubChem CID 143687856) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate
PubChem CID143687856
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nameoxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate
SMILESCC(C)(C)C(C)(C)c1ccc(C(=O)OCC2CO2)cc1
InChIInChI=1S/C17H24O3/c1-16(2,3)17(4,5)13-8-6-12(7-9-13)15(18)20-11-14-10-19-14/h6-9,14H,10-11H2,1-5H3
InChIKeyDEQVSYWJDPYUMG-UHFFFAOYSA-N
XLogP3.57
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
CID 56615855
oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate
CID 162487974
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
bis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate
CID 163503642
1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 155453397
2-[4-[2-[4-(oxiran-2-ylmethoxy)benzoyl]oxypropan-2-yl]phenyl]propan-2-yl 4-(oxiran-2-ylmethoxy)benzoate
CID 20607537
1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate
CID 161259283
oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 153325311
2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid
CID 18705392

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate?
The IUPAC name of oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate (CID 143687856) is oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate.
What is the SMILES notation for oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate?
The canonical SMILES for oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate is CC(C)(C)C(C)(C)c1ccc(C(=O)OCC2CO2)cc1.
What is the InChIKey of oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate?
The InChIKey is DEQVSYWJDPYUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-16(2,3)17(4,5)13-8-6-12(7-9-13)15(18)20-11-14-10-19-14/h6-9,14H,10-11H2,1-5H3.
What are the key properties of oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate?
oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate is sourced from PubChem (CID 143687856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).