3-hydroxy-2-phenylperoxyheptanoic acid

C13H18O5 — CID 151945087

IUPAC3-hydroxy-2-phenylperoxyheptanoic acid
SMILESCCCCC(O)C(OOc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O5/c1-2-3-9-11(14)12(13(15)16)18-17-10-7-5-4-6-8-10/h4-8,11-12,14H,2-3,9H2,1H3,(H,15,16)
InChIKeyTVLYWOPCIKWOJH-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.00
Rot. Bonds8

About 3-hydroxy-2-phenylperoxyheptanoic acid

3-hydroxy-2-phenylperoxyheptanoic acid (PubChem CID 151945087) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-hydroxy-2-phenylperoxyheptanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-phenylperoxyheptanoic acid
PubChem CID151945087
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3-hydroxy-2-phenylperoxyheptanoic acid
SMILESCCCCC(O)C(OOc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O5/c1-2-3-9-11(14)12(13(15)16)18-17-10-7-5-4-6-8-10/h4-8,11-12,14H,2-3,9H2,1H3,(H,15,16)
InChIKeyTVLYWOPCIKWOJH-UHFFFAOYSA-N
XLogP2.00
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-ethyl-3-hydroxyheptanoate
CID 10106163
(2R)-2-phenoxyhexanoic acid
CID 71401043
(2R)-2-phenylheptan-3-ol
CID 91322845
2-(2-phenoxyethyl)hexanoic acid
CID 154500059
3-hydroxy-2-phenyloctanamide
CID 70389819
phenyl 3-hydroxyheptanoate
CID 174418768
(1S)-1-phenylpentan-1-ol
CID 6992754
phenyl 4-hydroxyoctanoate
CID 174869154
propan-2-yl 2-deuterio-3-hydroxy-2-phenylheptanoate
CID 10880002
4-amino-3-hydroxy-2-phenoxybutanoic acid
CID 67612788
(3S,4S)-4-hydroxy-3-phenylheptan-2-one
CID 95004321
phenyl 2-ethylhexanoate
CID 11106897

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-phenylperoxyheptanoic acid?
The IUPAC name of 3-hydroxy-2-phenylperoxyheptanoic acid (CID 151945087) is 3-hydroxy-2-phenylperoxyheptanoic acid.
What is the SMILES notation for 3-hydroxy-2-phenylperoxyheptanoic acid?
The canonical SMILES for 3-hydroxy-2-phenylperoxyheptanoic acid is CCCCC(O)C(OOc1ccccc1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-phenylperoxyheptanoic acid?
The InChIKey is TVLYWOPCIKWOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-2-3-9-11(14)12(13(15)16)18-17-10-7-5-4-6-8-10/h4-8,11-12,14H,2-3,9H2,1H3,(H,15,16).
What are the key properties of 3-hydroxy-2-phenylperoxyheptanoic acid?
3-hydroxy-2-phenylperoxyheptanoic acid has a molecular weight of 254.28 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-phenylperoxyheptanoic acid is sourced from PubChem (CID 151945087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).