butyl 2-methylbenzoate;2,2-dimethyloxirane

C16H24O3 — CID 174759661

IUPACbutyl 2-methylbenzoate;2,2-dimethyloxirane
SMILESCC1(C)CO1.CCCCOC(=O)c1ccccc1C
InChIInChI=1S/C12H16O2.C4H8O/c1-3-4-9-14-12(13)11-8-6-5-7-10(11)2;1-4(2)3-5-4/h5-8H,3-4,9H2,1-2H3;3H2,1-2H3
InChIKeyJMOHZVCCQZCSDY-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.75
Rot. Bonds4

About butyl 2-methylbenzoate;2,2-dimethyloxirane

butyl 2-methylbenzoate;2,2-dimethyloxirane (PubChem CID 174759661) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is butyl 2-methylbenzoate;2,2-dimethyloxirane.

Molecular Properties

Compound Namebutyl 2-methylbenzoate;2,2-dimethyloxirane
PubChem CID174759661
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namebutyl 2-methylbenzoate;2,2-dimethyloxirane
SMILESCC1(C)CO1.CCCCOC(=O)c1ccccc1C
InChIInChI=1S/C12H16O2.C4H8O/c1-3-4-9-14-12(13)11-8-6-5-7-10(11)2;1-4(2)3-5-4/h5-8H,3-4,9H2,1-2H3;3H2,1-2H3
InChIKeyJMOHZVCCQZCSDY-UHFFFAOYSA-N
XLogP3.75
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 2-methylbenzoate
CID 530568
propyl 2-methylbenzoate
CID 23432654
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
4-oxopentyl 2-methylbenzoate
CID 78846435
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
3-chloropropyl 2-methylbenzoate
CID 101290040
2-nonoxyethyl 2-methylbenzoate
CID 140608638
acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate
CID 158348037
ditridecyl benzene-1,2-dicarboxylate
CID 8379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylbenzoate;2,2-dimethyloxirane?
The IUPAC name of butyl 2-methylbenzoate;2,2-dimethyloxirane (CID 174759661) is butyl 2-methylbenzoate;2,2-dimethyloxirane.
What is the SMILES notation for butyl 2-methylbenzoate;2,2-dimethyloxirane?
The canonical SMILES for butyl 2-methylbenzoate;2,2-dimethyloxirane is CC1(C)CO1.CCCCOC(=O)c1ccccc1C.
What is the InChIKey of butyl 2-methylbenzoate;2,2-dimethyloxirane?
The InChIKey is JMOHZVCCQZCSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C4H8O/c1-3-4-9-14-12(13)11-8-6-5-7-10(11)2;1-4(2)3-5-4/h5-8H,3-4,9H2,1-2H3;3H2,1-2H3.
What are the key properties of butyl 2-methylbenzoate;2,2-dimethyloxirane?
butyl 2-methylbenzoate;2,2-dimethyloxirane has a molecular weight of 264.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylbenzoate;2,2-dimethyloxirane is sourced from PubChem (CID 174759661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).