2-nonanoyloxybenzenecarboperoxoic acid

C16H22O5 — CID 141006695

IUPAC2-nonanoyloxybenzenecarboperoxoic acid
SMILESCCCCCCCCC(=O)Oc1ccccc1C(=O)OO
InChIInChI=1S/C16H22O5/c1-2-3-4-5-6-7-12-15(17)20-14-11-9-8-10-13(14)16(18)21-19/h8-11,19H,2-7,12H2,1H3
InChIKeyIHCWTCGHHCPTFB-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.97
Rot. Bonds9

About 2-nonanoyloxybenzenecarboperoxoic acid

2-nonanoyloxybenzenecarboperoxoic acid (PubChem CID 141006695) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-nonanoyloxybenzenecarboperoxoic acid.

Molecular Properties

Compound Name2-nonanoyloxybenzenecarboperoxoic acid
PubChem CID141006695
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name2-nonanoyloxybenzenecarboperoxoic acid
SMILESCCCCCCCCC(=O)Oc1ccccc1C(=O)OO
InChIInChI=1S/C16H22O5/c1-2-3-4-5-6-7-12-15(17)20-14-11-9-8-10-13(14)16(18)21-19/h8-11,19H,2-7,12H2,1H3
InChIKeyIHCWTCGHHCPTFB-UHFFFAOYSA-N
XLogP3.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604
[2-(2-aminoacetyl)phenyl] nonanoate
CID 18971010
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-methoxyphenyl) octanoate
CID 68908014
10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
CID 91729444
[2-(2-formylbenzoyl)phenyl] octanoate
CID 123151010
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
3-dodecanoyloxyphthalic acid
CID 139623871

Frequently Asked Questions

What is the IUPAC name of 2-nonanoyloxybenzenecarboperoxoic acid?
The IUPAC name of 2-nonanoyloxybenzenecarboperoxoic acid (CID 141006695) is 2-nonanoyloxybenzenecarboperoxoic acid.
What is the SMILES notation for 2-nonanoyloxybenzenecarboperoxoic acid?
The canonical SMILES for 2-nonanoyloxybenzenecarboperoxoic acid is CCCCCCCCC(=O)Oc1ccccc1C(=O)OO.
What is the InChIKey of 2-nonanoyloxybenzenecarboperoxoic acid?
The InChIKey is IHCWTCGHHCPTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-2-3-4-5-6-7-12-15(17)20-14-11-9-8-10-13(14)16(18)21-19/h8-11,19H,2-7,12H2,1H3.
What are the key properties of 2-nonanoyloxybenzenecarboperoxoic acid?
2-nonanoyloxybenzenecarboperoxoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonanoyloxybenzenecarboperoxoic acid is sourced from PubChem (CID 141006695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).