(2-methyloxiran-2-yl)methyl 2-butylbenzoate

C15H20O3 — CID 101305261

IUPAC(2-methyloxiran-2-yl)methyl 2-butylbenzoate
SMILESCCCCc1ccccc1C(=O)OCC1(C)CO1
InChIInChI=1S/C15H20O3/c1-3-4-7-12-8-5-6-9-13(12)14(16)17-10-15(2)11-18-15/h5-6,8-9H,3-4,7,10-11H2,1-2H3
InChIKeyGGIBUSLUQVQWRV-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.97
Rot. Bonds6

About (2-methyloxiran-2-yl)methyl 2-butylbenzoate

(2-methyloxiran-2-yl)methyl 2-butylbenzoate (PubChem CID 101305261) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (2-methyloxiran-2-yl)methyl 2-butylbenzoate.

Molecular Properties

Compound Name(2-methyloxiran-2-yl)methyl 2-butylbenzoate
PubChem CID101305261
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(2-methyloxiran-2-yl)methyl 2-butylbenzoate
SMILESCCCCc1ccccc1C(=O)OCC1(C)CO1
InChIInChI=1S/C15H20O3/c1-3-4-7-12-8-5-6-9-13(12)14(16)17-10-15(2)11-18-15/h5-6,8-9H,3-4,7,10-11H2,1-2H3
InChIKeyGGIBUSLUQVQWRV-UHFFFAOYSA-N
XLogP2.97
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.97
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

bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
butyl 2-propylbenzoate
CID 20558593
(2-methyloxiran-2-yl)methyl 4-decylbenzoate
CID 101305281
butyl 2-methylbenzoate;2,2-dimethyloxirane
CID 174759661
2-butylbenzamide
CID 15468173
phenyl 2-butylbenzoate
CID 22439993
bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate
CID 66626285
octyl 2-propylbenzoate
CID 20558589
2-methyl-2-[(2-undecylphenoxy)methyl]oxirane
CID 101312376
morpholin-4-yl 2-butylbenzoate
CID 54008064
2-(7-methyloctoxy)ethyl 2-butylbenzoate
CID 140608631
2-docosylbenzenecarboperoxoic acid
CID 90868590

Frequently Asked Questions

What is the IUPAC name of (2-methyloxiran-2-yl)methyl 2-butylbenzoate?
The IUPAC name of (2-methyloxiran-2-yl)methyl 2-butylbenzoate (CID 101305261) is (2-methyloxiran-2-yl)methyl 2-butylbenzoate.
What is the SMILES notation for (2-methyloxiran-2-yl)methyl 2-butylbenzoate?
The canonical SMILES for (2-methyloxiran-2-yl)methyl 2-butylbenzoate is CCCCc1ccccc1C(=O)OCC1(C)CO1.
What is the InChIKey of (2-methyloxiran-2-yl)methyl 2-butylbenzoate?
The InChIKey is GGIBUSLUQVQWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-4-7-12-8-5-6-9-13(12)14(16)17-10-15(2)11-18-15/h5-6,8-9H,3-4,7,10-11H2,1-2H3.
What are the key properties of (2-methyloxiran-2-yl)methyl 2-butylbenzoate?
(2-methyloxiran-2-yl)methyl 2-butylbenzoate has a molecular weight of 248.32 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyloxiran-2-yl)methyl 2-butylbenzoate is sourced from PubChem (CID 101305261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).