pentyl 4-ethoxybenzenecarboperoxoate

C14H20O4 — CID 173266271

IUPACpentyl 4-ethoxybenzenecarboperoxoate
SMILESCCCCCOOC(=O)c1ccc(OCC)cc1
InChIInChI=1S/C14H20O4/c1-3-5-6-11-17-18-14(15)12-7-9-13(10-8-12)16-4-2/h7-10H,3-6,11H2,1-2H3
InChIKeyBXBPMDUTMWWQJK-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.36
Rot. Bonds8

About pentyl 4-ethoxybenzenecarboperoxoate

pentyl 4-ethoxybenzenecarboperoxoate (PubChem CID 173266271) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is pentyl 4-ethoxybenzenecarboperoxoate.

Molecular Properties

Compound Namepentyl 4-ethoxybenzenecarboperoxoate
PubChem CID173266271
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namepentyl 4-ethoxybenzenecarboperoxoate
SMILESCCCCCOOC(=O)c1ccc(OCC)cc1
InChIInChI=1S/C14H20O4/c1-3-5-6-11-17-18-14(15)12-7-9-13(10-8-12)16-4-2/h7-10H,3-6,11H2,1-2H3
InChIKeyBXBPMDUTMWWQJK-UHFFFAOYSA-N
XLogP3.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

decyl 4-methoxybenzenecarboperoxoate
CID 173266038
2-ethoxyethyl 4-ethoxybenzenecarboperoxoate
CID 173265434
cerium;pentyl benzenecarboperoxoate
CID 159802548
bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate
CID 154255767
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
heptyl 4-trimethylsilylbenzenecarboperoxoate
CID 173265584
octadecyl 4-propan-2-ylbenzenecarboperoxoate
CID 173266400
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
butyl 4-trimethylsilylbenzenecarboperoxoate
CID 173266765
1-hydroxybutyl 4-butylperoxycarbonylbenzoate
CID 88903270
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202

Frequently Asked Questions

What is the IUPAC name of pentyl 4-ethoxybenzenecarboperoxoate?
The IUPAC name of pentyl 4-ethoxybenzenecarboperoxoate (CID 173266271) is pentyl 4-ethoxybenzenecarboperoxoate.
What is the SMILES notation for pentyl 4-ethoxybenzenecarboperoxoate?
The canonical SMILES for pentyl 4-ethoxybenzenecarboperoxoate is CCCCCOOC(=O)c1ccc(OCC)cc1.
What is the InChIKey of pentyl 4-ethoxybenzenecarboperoxoate?
The InChIKey is BXBPMDUTMWWQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-5-6-11-17-18-14(15)12-7-9-13(10-8-12)16-4-2/h7-10H,3-6,11H2,1-2H3.
What are the key properties of pentyl 4-ethoxybenzenecarboperoxoate?
pentyl 4-ethoxybenzenecarboperoxoate has a molecular weight of 252.31 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-ethoxybenzenecarboperoxoate is sourced from PubChem (CID 173266271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).