4-[(Z)-prop-1-enyl]benzenecarboperoxoic acid

C10H10O3 — CID 100897631

IUPAC4-[(Z)-prop-1-enyl]benzenecarboperoxoic acid
SMILESC/C=C\c1ccc(C(=O)OO)cc1
InChIInChI=1S/C10H10O3/c1-2-3-8-4-6-9(7-5-8)10(11)13-12/h2-7,12H,1H3/b3-2-
InChIKeyATNHSIRBRRMNJA-IHWYPQMZSA-N
MW178.19 g/mol
LogP2.35
Rot. Bonds2

About 4-[(Z)-prop-1-enyl]benzenecarboperoxoic acid

4-[(Z)-prop-1-enyl]benzenecarboperoxoic acid (PubChem CID 100897631) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-[(Z)-prop-1-enyl]benzenecarboperoxoic acid.

Molecular Properties

Compound Name4-[(Z)-prop-1-enyl]benzenecarboperoxoic acid
PubChem CID100897631
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name4-[(Z)-prop-1-enyl]benzenecarboperoxoic acid
SMILESC/C=C\c1ccc(C(=O)OO)cc1
InChIInChI=1S/C10H10O3/c1-2-3-8-4-6-9(7-5-8)10(11)13-12/h2-7,12H,1H3/b3-2-
InChIKeyATNHSIRBRRMNJA-IHWYPQMZSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 52.35
H-Bond Donors ≤ 51
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

4-prop-1-enylbenzenecarboperoxoic acid
CID 171324450
4-[(Z)-prop-1-enyl]benzoic acid
CID 70130780
ethene;4-methoxycarbonylbenzenecarboperoxoic acid
CID 87669855
4-iodobenzenecarboperoxoic acid
CID 22125857
azane;4-carbonoperoxoylbenzoic acid
CID 175182628
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
(E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one
CID 174464309
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-but-1-enylbenzoate
CID 69135322
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-prop-1-enyl]benzenecarboperoxoic acid?
The IUPAC name of 4-[(Z)-prop-1-enyl]benzenecarboperoxoic acid (CID 100897631) is 4-[(Z)-prop-1-enyl]benzenecarboperoxoic acid.
What is the SMILES notation for 4-[(Z)-prop-1-enyl]benzenecarboperoxoic acid?
The canonical SMILES for 4-[(Z)-prop-1-enyl]benzenecarboperoxoic acid is C/C=C\c1ccc(C(=O)OO)cc1.
What is the InChIKey of 4-[(Z)-prop-1-enyl]benzenecarboperoxoic acid?
The InChIKey is ATNHSIRBRRMNJA-IHWYPQMZSA-N. The full InChI is InChI=1S/C10H10O3/c1-2-3-8-4-6-9(7-5-8)10(11)13-12/h2-7,12H,1H3/b3-2-.
What are the key properties of 4-[(Z)-prop-1-enyl]benzenecarboperoxoic acid?
4-[(Z)-prop-1-enyl]benzenecarboperoxoic acid has a molecular weight of 178.19 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-prop-1-enyl]benzenecarboperoxoic acid is sourced from PubChem (CID 100897631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).