1-hydroxybutyl 4-butylperoxycarbonylbenzoate

C16H22O6 — CID 88903270

IUPAC1-hydroxybutyl 4-butylperoxycarbonylbenzoate
SMILESCCCCOOC(=O)c1ccc(C(=O)OC(O)CCC)cc1
InChIInChI=1S/C16H22O6/c1-3-5-11-20-22-16(19)13-9-7-12(8-10-13)15(18)21-14(17)6-4-2/h7-10,14,17H,3-6,11H2,1-2H3
InChIKeyZTNWIMAOXXSSDW-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.85
Rot. Bonds9

About 1-hydroxybutyl 4-butylperoxycarbonylbenzoate

1-hydroxybutyl 4-butylperoxycarbonylbenzoate (PubChem CID 88903270) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-hydroxybutyl 4-butylperoxycarbonylbenzoate.

Molecular Properties

Compound Name1-hydroxybutyl 4-butylperoxycarbonylbenzoate
PubChem CID88903270
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name1-hydroxybutyl 4-butylperoxycarbonylbenzoate
SMILESCCCCOOC(=O)c1ccc(C(=O)OC(O)CCC)cc1
InChIInChI=1S/C16H22O6/c1-3-5-11-20-22-16(19)13-9-7-12(8-10-13)15(18)21-14(17)6-4-2/h7-10,14,17H,3-6,11H2,1-2H3
InChIKeyZTNWIMAOXXSSDW-UHFFFAOYSA-N
XLogP2.85
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentyl 4-ethoxybenzenecarboperoxoate
CID 173266271
bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate
CID 154255767
1-hydroxybutyl benzoate
CID 23042733
decyl 4-methoxybenzenecarboperoxoate
CID 173266038
butyl 4-trimethylsilylbenzenecarboperoxoate
CID 173266765
octadecyl 4-propan-2-ylbenzenecarboperoxoate
CID 173266400
1-hydroxydecyl benzoate
CID 54112556
benzenecarboperoxoic acid;butyl benzenecarboperoxoate
CID 87774201
cerium;pentyl benzenecarboperoxoate
CID 159802548
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
heptyl 4-trimethylsilylbenzenecarboperoxoate
CID 173265584

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutyl 4-butylperoxycarbonylbenzoate?
The IUPAC name of 1-hydroxybutyl 4-butylperoxycarbonylbenzoate (CID 88903270) is 1-hydroxybutyl 4-butylperoxycarbonylbenzoate.
What is the SMILES notation for 1-hydroxybutyl 4-butylperoxycarbonylbenzoate?
The canonical SMILES for 1-hydroxybutyl 4-butylperoxycarbonylbenzoate is CCCCOOC(=O)c1ccc(C(=O)OC(O)CCC)cc1.
What is the InChIKey of 1-hydroxybutyl 4-butylperoxycarbonylbenzoate?
The InChIKey is ZTNWIMAOXXSSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-3-5-11-20-22-16(19)13-9-7-12(8-10-13)15(18)21-14(17)6-4-2/h7-10,14,17H,3-6,11H2,1-2H3.
What are the key properties of 1-hydroxybutyl 4-butylperoxycarbonylbenzoate?
1-hydroxybutyl 4-butylperoxycarbonylbenzoate has a molecular weight of 310.35 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutyl 4-butylperoxycarbonylbenzoate is sourced from PubChem (CID 88903270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).