pentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate

C17H24O4 — CID 139638554

IUPACpentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate
SMILESCCCCCOC(=O)c1ccc(OC(C)(C)C2CO2)cc1
InChIInChI=1S/C17H24O4/c1-4-5-6-11-19-16(18)13-7-9-14(10-8-13)21-17(2,3)15-12-20-15/h7-10,15H,4-6,11-12H2,1-3H3
InChIKeyYCXZJSKASIKOJJ-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.59
Rot. Bonds8

About pentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate

pentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate (PubChem CID 139638554) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is pentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate.

Molecular Properties

Compound Namepentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate
PubChem CID139638554
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namepentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate
SMILESCCCCCOC(=O)c1ccc(OC(C)(C)C2CO2)cc1
InChIInChI=1S/C17H24O4/c1-4-5-6-11-19-16(18)13-7-9-14(10-8-13)21-17(2,3)15-12-20-15/h7-10,15H,4-6,11-12H2,1-3H3
InChIKeyYCXZJSKASIKOJJ-UHFFFAOYSA-N
XLogP3.59
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

butyl 4-(trifluoromethoxy)benzoate
CID 113220950
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
icosyl 4-methoxybenzoate
CID 71438594
tridecyl 4-tert-butylbenzoate
CID 91724016
butyl 4-[[(2S,3S)-3-(4-butoxycarbonylphenoxy)-1,4-dioxan-2-yl]oxy]benzoate
CID 25358013
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
pentyl benzoate;2-propyloxirane
CID 174770371
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate?
The IUPAC name of pentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate (CID 139638554) is pentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate.
What is the SMILES notation for pentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate?
The canonical SMILES for pentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate is CCCCCOC(=O)c1ccc(OC(C)(C)C2CO2)cc1.
What is the InChIKey of pentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate?
The InChIKey is YCXZJSKASIKOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-5-6-11-19-16(18)13-7-9-14(10-8-13)21-17(2,3)15-12-20-15/h7-10,15H,4-6,11-12H2,1-3H3.
What are the key properties of pentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate?
pentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate has a molecular weight of 292.38 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[2-(oxiran-2-yl)propan-2-yloxy]benzoate is sourced from PubChem (CID 139638554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).