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

C21H32O3 — CID 101305281

IUPAC(2-methyloxiran-2-yl)methyl 4-decylbenzoate
SMILESCCCCCCCCCCc1ccc(C(=O)OCC2(C)CO2)cc1
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-18-12-14-19(15-13-18)20(22)23-16-21(2)17-24-21/h12-15H,3-11,16-17H2,1-2H3
InChIKeyPNLWMKSFGVFYRT-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.32
Rot. Bonds12

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

(2-methyloxiran-2-yl)methyl 4-decylbenzoate (PubChem CID 101305281) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (2-methyloxiran-2-yl)methyl 4-decylbenzoate.

Molecular Properties

Compound Name(2-methyloxiran-2-yl)methyl 4-decylbenzoate
PubChem CID101305281
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(2-methyloxiran-2-yl)methyl 4-decylbenzoate
SMILESCCCCCCCCCCc1ccc(C(=O)OCC2(C)CO2)cc1
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-18-12-14-19(15-13-18)20(22)23-16-21(2)17-24-21/h12-15H,3-11,16-17H2,1-2H3
InChIKeyPNLWMKSFGVFYRT-UHFFFAOYSA-N
XLogP5.32
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.32
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-pentylbenzoate
CID 101305266
ethyl 4-octylbenzoate
CID 19591720
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
2-hexoxyethyl 4-butylbenzoate
CID 140608518
2-octoxyethyl 4-butylbenzoate
CID 140608616
2-methyl-2-[[4-[(E)-tridec-5-enyl]phenoxy]methyl]oxirane
CID 101312863

Frequently Asked Questions

What is the IUPAC name of (2-methyloxiran-2-yl)methyl 4-decylbenzoate?
The IUPAC name of (2-methyloxiran-2-yl)methyl 4-decylbenzoate (CID 101305281) is (2-methyloxiran-2-yl)methyl 4-decylbenzoate.
What is the SMILES notation for (2-methyloxiran-2-yl)methyl 4-decylbenzoate?
The canonical SMILES for (2-methyloxiran-2-yl)methyl 4-decylbenzoate is CCCCCCCCCCc1ccc(C(=O)OCC2(C)CO2)cc1.
What is the InChIKey of (2-methyloxiran-2-yl)methyl 4-decylbenzoate?
The InChIKey is PNLWMKSFGVFYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-18-12-14-19(15-13-18)20(22)23-16-21(2)17-24-21/h12-15H,3-11,16-17H2,1-2H3.
What are the key properties of (2-methyloxiran-2-yl)methyl 4-decylbenzoate?
(2-methyloxiran-2-yl)methyl 4-decylbenzoate has a molecular weight of 332.48 g/mol, XLogP of 5.32, 12 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-decylbenzoate is sourced from PubChem (CID 101305281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).