benzoic acid;2-octan-3-yloctadecaneperoxoic acid

C33H58O5 — CID 87883137

IUPACbenzoic acid;2-octan-3-yloctadecaneperoxoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)OO)C(CC)CCCCC.O=C(O)c1ccccc1
InChIInChI=1S/C26H52O3.C7H6O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25(26(27)29-28)24(6-3)22-20-8-5-2;8-7(9)6-4-2-1-3-5-6/h24-25,28H,4-23H2,1-3H3;1-5H,(H,8,9)
InChIKeyRVOUVAYVHQERDI-UHFFFAOYSA-N
MW534.82 g/mol
LogP10.48
Rot. Bonds23

About benzoic acid;2-octan-3-yloctadecaneperoxoic acid

benzoic acid;2-octan-3-yloctadecaneperoxoic acid (PubChem CID 87883137) has the molecular formula C33H58O5 and a molecular weight of 534.82 g/mol. Its IUPAC name is benzoic acid;2-octan-3-yloctadecaneperoxoic acid.

Molecular Properties

Compound Namebenzoic acid;2-octan-3-yloctadecaneperoxoic acid
PubChem CID87883137
Molecular FormulaC33H58O5
Molecular Weight534.82 g/mol
Exact Mass534.43
IUPAC Namebenzoic acid;2-octan-3-yloctadecaneperoxoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)OO)C(CC)CCCCC.O=C(O)c1ccccc1
InChIInChI=1S/C26H52O3.C7H6O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25(26(27)29-28)24(6-3)22-20-8-5-2;8-7(9)6-4-2-1-3-5-6/h24-25,28H,4-23H2,1-3H3;1-5H,(H,8,9)
InChIKeyRVOUVAYVHQERDI-UHFFFAOYSA-N
XLogP10.48
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.82
LogP ≤ 510.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

hexadecyl 2-octan-3-ylhexadecanoate
CID 175358963
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CID 141148045
benzoic acid;decan-5-ol
CID 71345643
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
2-(1-oxo-1-phenylpropan-2-yl)dodecanamide
CID 67128608
benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate
CID 69493926
2-hydroxy-3-octadecylhexatriacontaneperoxoic acid
CID 175176726
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
2-benzoyldodecanamide
CID 87280750
benzoic acid;tetradecylphosphane
CID 175118977

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-octan-3-yloctadecaneperoxoic acid?
The IUPAC name of benzoic acid;2-octan-3-yloctadecaneperoxoic acid (CID 87883137) is benzoic acid;2-octan-3-yloctadecaneperoxoic acid.
What is the SMILES notation for benzoic acid;2-octan-3-yloctadecaneperoxoic acid?
The canonical SMILES for benzoic acid;2-octan-3-yloctadecaneperoxoic acid is CCCCCCCCCCCCCCCCC(C(=O)OO)C(CC)CCCCC.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-octan-3-yloctadecaneperoxoic acid?
The InChIKey is RVOUVAYVHQERDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O3.C7H6O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25(26(27)29-28)24(6-3)22-20-8-5-2;8-7(9)6-4-2-1-3-5-6/h24-25,28H,4-23H2,1-3H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;2-octan-3-yloctadecaneperoxoic acid?
benzoic acid;2-octan-3-yloctadecaneperoxoic acid has a molecular weight of 534.82 g/mol, XLogP of 10.48, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-octan-3-yloctadecaneperoxoic acid is sourced from PubChem (CID 87883137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).