2-hydroperoxy-3-(4-methylphenyl)but-3-en-1-ol

C11H14O3 — CID 10997889

IUPAC2-hydroperoxy-3-(4-methylphenyl)but-3-en-1-ol
SMILESC=C(c1ccc(C)cc1)C(CO)OO
InChIInChI=1S/C11H14O3/c1-8-3-5-10(6-4-8)9(2)11(7-12)14-13/h3-6,11-13H,2,7H2,1H3
InChIKeyYWJGZZJFJDCSHS-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.86
Rot. Bonds4

About 2-hydroperoxy-3-(4-methylphenyl)but-3-en-1-ol

2-hydroperoxy-3-(4-methylphenyl)but-3-en-1-ol (PubChem CID 10997889) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-hydroperoxy-3-(4-methylphenyl)but-3-en-1-ol.

Molecular Properties

Compound Name2-hydroperoxy-3-(4-methylphenyl)but-3-en-1-ol
PubChem CID10997889
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-hydroperoxy-3-(4-methylphenyl)but-3-en-1-ol
SMILESC=C(c1ccc(C)cc1)C(CO)OO
InChIInChI=1S/C11H14O3/c1-8-3-5-10(6-4-8)9(2)11(7-12)14-13/h3-6,11-13H,2,7H2,1H3
InChIKeyYWJGZZJFJDCSHS-UHFFFAOYSA-N
XLogP1.86
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol
CID 22718785
2-hydroperoxy-3-[4-[4-[4-(3-hydroperoxy-4-hydroxybut-1-en-2-yl)phenoxy]phenoxy]phenyl]but-3-en-1-ol
CID 25157251
1-[3,4-dimethylidene-5-(4-methylphenyl)hexa-1,5-dien-2-yl]-4-methoxybenzene
CID 162401228
1,4-bis[1-(4-methylphenyl)ethenyl]benzene;ethane
CID 123373957
1,3-dihydroxypropan-2-yl 4-methylbenzoate
CID 66621527
1-methyl-4-(4-prop-1-en-2-ylphenyl)benzene
CID 20594776
1-methyl-4-prop-1-en-2-ylbenzene
CID 90700010
1-methyl-4-[7-(4-methylphenyl)octa-1,7-dien-2-yl]benzene
CID 15247721
buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene
CID 174224739
1-methyl-4-(4-prop-1-en-2-ylphenoxy)benzene
CID 147989654
2-(4-methylphenyl)prop-2-enoyl fluoride
CID 175147814
potassium 1-(4-methylphenyl)ethenolate
CID 101141531

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-3-(4-methylphenyl)but-3-en-1-ol?
The IUPAC name of 2-hydroperoxy-3-(4-methylphenyl)but-3-en-1-ol (CID 10997889) is 2-hydroperoxy-3-(4-methylphenyl)but-3-en-1-ol.
What is the SMILES notation for 2-hydroperoxy-3-(4-methylphenyl)but-3-en-1-ol?
The canonical SMILES for 2-hydroperoxy-3-(4-methylphenyl)but-3-en-1-ol is C=C(c1ccc(C)cc1)C(CO)OO.
What is the InChIKey of 2-hydroperoxy-3-(4-methylphenyl)but-3-en-1-ol?
The InChIKey is YWJGZZJFJDCSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-8-3-5-10(6-4-8)9(2)11(7-12)14-13/h3-6,11-13H,2,7H2,1H3.
What are the key properties of 2-hydroperoxy-3-(4-methylphenyl)but-3-en-1-ol?
2-hydroperoxy-3-(4-methylphenyl)but-3-en-1-ol has a molecular weight of 194.23 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-3-(4-methylphenyl)but-3-en-1-ol is sourced from PubChem (CID 10997889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).