benzoic acid;3-hydroperoxybutan-1-ol

C11H16O5 — CID 71416466

IUPACbenzoic acid;3-hydroperoxybutan-1-ol
SMILESCC(CCO)OO.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C4H10O3/c8-7(9)6-4-2-1-3-5-6;1-4(7-6)2-3-5/h1-5H,(H,8,9);4-6H,2-3H2,1H3
InChIKeyNRYJFKLAKZSIIG-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.63
Rot. Bonds4

About benzoic acid;3-hydroperoxybutan-1-ol

benzoic acid;3-hydroperoxybutan-1-ol (PubChem CID 71416466) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is benzoic acid;3-hydroperoxybutan-1-ol.

Molecular Properties

Compound Namebenzoic acid;3-hydroperoxybutan-1-ol
PubChem CID71416466
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namebenzoic acid;3-hydroperoxybutan-1-ol
SMILESCC(CCO)OO.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C4H10O3/c8-7(9)6-4-2-1-3-5-6;1-4(7-6)2-3-5/h1-5H,(H,8,9);4-6H,2-3H2,1H3
InChIKeyNRYJFKLAKZSIIG-UHFFFAOYSA-N
XLogP1.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.63
H-Bond Donors ≤ 53
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

benzoic acid;butane-1,3-diol
CID 66626965
benzoic acid;2-(2-hydroxypropoxy)propan-1-ol
CID 67710073
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CID 68854704
benzoic acid;bis(propan-1-ol)
CID 175024841
benzoic acid;2-(2-hydroxypropoxy)propan-1-ol;propane-1,2-diol
CID 174975756
benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol
CID 174429381
benzoic acid;2-(2-hydroxyethoxy)ethanol
CID 57375611
strontium;benzoic acid;hydride
CID 173012916
benzoic acid;methanol
CID 67901482
benzoic acid;1-phenoxypropan-2-ol
CID 70185912
benzoic acid;2-chloroethanol
CID 86108582
5-hydroxy-2-methyl-1-phenylpentan-1-one
CID 67106278

Frequently Asked Questions

What is the IUPAC name of benzoic acid;3-hydroperoxybutan-1-ol?
The IUPAC name of benzoic acid;3-hydroperoxybutan-1-ol (CID 71416466) is benzoic acid;3-hydroperoxybutan-1-ol.
What is the SMILES notation for benzoic acid;3-hydroperoxybutan-1-ol?
The canonical SMILES for benzoic acid;3-hydroperoxybutan-1-ol is CC(CCO)OO.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;3-hydroperoxybutan-1-ol?
The InChIKey is NRYJFKLAKZSIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C4H10O3/c8-7(9)6-4-2-1-3-5-6;1-4(7-6)2-3-5/h1-5H,(H,8,9);4-6H,2-3H2,1H3.
What are the key properties of benzoic acid;3-hydroperoxybutan-1-ol?
benzoic acid;3-hydroperoxybutan-1-ol has a molecular weight of 228.24 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;3-hydroperoxybutan-1-ol is sourced from PubChem (CID 71416466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).