(2-methyloxiran-2-yl)methyl 4-pentylbenzoate

C16H22O3 — CID 101305266

IUPAC(2-methyloxiran-2-yl)methyl 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OCC2(C)CO2)cc1
InChIInChI=1S/C16H22O3/c1-3-4-5-6-13-7-9-14(10-8-13)15(17)18-11-16(2)12-19-16/h7-10H,3-6,11-12H2,1-2H3
InChIKeyGPUMHTCPCHOKGO-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.37
Rot. Bonds7

About (2-methyloxiran-2-yl)methyl 4-pentylbenzoate

(2-methyloxiran-2-yl)methyl 4-pentylbenzoate (PubChem CID 101305266) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (2-methyloxiran-2-yl)methyl 4-pentylbenzoate.

Molecular Properties

Compound Name(2-methyloxiran-2-yl)methyl 4-pentylbenzoate
PubChem CID101305266
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(2-methyloxiran-2-yl)methyl 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OCC2(C)CO2)cc1
InChIInChI=1S/C16H22O3/c1-3-4-5-6-13-7-9-14(10-8-13)15(17)18-11-16(2)12-19-16/h7-10H,3-6,11-12H2,1-2H3
InChIKeyGPUMHTCPCHOKGO-UHFFFAOYSA-N
XLogP3.37
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.37
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

(2-methyloxiran-2-yl)methyl 4-decylbenzoate
CID 101305281
ethyl 4-octylbenzoate
CID 19591720
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
heptyl 4-butylbenzoate
CID 530533
hexadecyl 4-butylbenzoate
CID 530539
octyl 4-butylbenzoate
CID 518663
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
amino 4-butylbenzoate
CID 68976158
2-hexoxyethyl 4-butylbenzoate
CID 140608518

Frequently Asked Questions

What is the IUPAC name of (2-methyloxiran-2-yl)methyl 4-pentylbenzoate?
The IUPAC name of (2-methyloxiran-2-yl)methyl 4-pentylbenzoate (CID 101305266) is (2-methyloxiran-2-yl)methyl 4-pentylbenzoate.
What is the SMILES notation for (2-methyloxiran-2-yl)methyl 4-pentylbenzoate?
The canonical SMILES for (2-methyloxiran-2-yl)methyl 4-pentylbenzoate is CCCCCc1ccc(C(=O)OCC2(C)CO2)cc1.
What is the InChIKey of (2-methyloxiran-2-yl)methyl 4-pentylbenzoate?
The InChIKey is GPUMHTCPCHOKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-4-5-6-13-7-9-14(10-8-13)15(17)18-11-16(2)12-19-16/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of (2-methyloxiran-2-yl)methyl 4-pentylbenzoate?
(2-methyloxiran-2-yl)methyl 4-pentylbenzoate has a molecular weight of 262.35 g/mol, XLogP of 3.37, 7 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 4-pentylbenzoate is sourced from PubChem (CID 101305266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).