[4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate

C14H20O4 — CID 154622048

IUPAC[4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(C(C)(C)OO)cc1
InChIInChI=1S/C14H20O4/c1-4-5-6-13(15)17-12-9-7-11(8-10-12)14(2,3)18-16/h7-10,16H,4-6H2,1-3H3
InChIKeyKGGHLTHKRZHUAG-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.51
Rot. Bonds6

About [4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate

[4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate (PubChem CID 154622048) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate.

Molecular Properties

Compound Name[4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate
PubChem CID154622048
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(C(C)(C)OO)cc1
InChIInChI=1S/C14H20O4/c1-4-5-6-13(15)17-12-9-7-11(8-10-12)14(2,3)18-16/h7-10,16H,4-6H2,1-3H3
InChIKeyKGGHLTHKRZHUAG-UHFFFAOYSA-N
XLogP3.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) pentanoate
CID 532709
4-pentanoyloxybenzoic acid
CID 22756882
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate
CID 71326283
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate
CID 142653936
(4-tert-butylphenyl) 4-chlorobutanoate
CID 54792710
(4-tert-butylphenyl) 5-hydroxypentanoate
CID 585273
4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate
CID 91714991
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate
CID 175284229
bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate
CID 71386574

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate?
The IUPAC name of [4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate (CID 154622048) is [4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate.
What is the SMILES notation for [4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate?
The canonical SMILES for [4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate is CCCCC(=O)Oc1ccc(C(C)(C)OO)cc1.
What is the InChIKey of [4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate?
The InChIKey is KGGHLTHKRZHUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-5-6-13(15)17-12-9-7-11(8-10-12)14(2,3)18-16/h7-10,16H,4-6H2,1-3H3.
What are the key properties of [4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate?
[4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate has a molecular weight of 252.31 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate is sourced from PubChem (CID 154622048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).