2,2-dicarbamoyl-3-phenylhexaneperoxoic acid

C14H18N2O5 — CID 141297307

IUPAC2,2-dicarbamoyl-3-phenylhexaneperoxoic acid
SMILESCCCC(c1ccccc1)C(C(N)=O)(C(N)=O)C(=O)OO
InChIInChI=1S/C14H18N2O5/c1-2-6-10(9-7-4-3-5-8-9)14(11(15)17,12(16)18)13(19)21-20/h3-5,7-8,10,20H,2,6H2,1H3,(H2,15,17)(H2,16,18)
InChIKeyNMOMJUWOZUVULN-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.54
Rot. Bonds7

About 2,2-dicarbamoyl-3-phenylhexaneperoxoic acid

2,2-dicarbamoyl-3-phenylhexaneperoxoic acid (PubChem CID 141297307) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2,2-dicarbamoyl-3-phenylhexaneperoxoic acid.

Molecular Properties

Compound Name2,2-dicarbamoyl-3-phenylhexaneperoxoic acid
PubChem CID141297307
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2,2-dicarbamoyl-3-phenylhexaneperoxoic acid
SMILESCCCC(c1ccccc1)C(C(N)=O)(C(N)=O)C(=O)OO
InChIInChI=1S/C14H18N2O5/c1-2-6-10(9-7-4-3-5-8-9)14(11(15)17,12(16)18)13(19)21-20/h3-5,7-8,10,20H,2,6H2,1H3,(H2,15,17)(H2,16,18)
InChIKeyNMOMJUWOZUVULN-UHFFFAOYSA-N
XLogP0.54
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-ethyl-2,3-diphenylhexanoate
CID 175011025
ethyl 2-methylprop-2-enoate;2-methyl-3-phenylhexan-2-amine
CID 142295239
ethane;[(2S)-1,1,1-trifluoropentan-2-yl]benzene
CID 170769843
2-(2-amino-1-hydroperoxy-1,3-dioxo-3-phenylpropan-2-yl)pentanoic acid
CID 152527625
[4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate
CID 73413074
1-phenylbutylurea
CID 2852079
sulfanyl 2-phenylpentanoate
CID 174681002
1-(1-phenylbutoxy)propan-2-ol
CID 139655590
2-hydroxypentyl 2-phenylpropanoate
CID 168936674
2-(1-phenylbutyl)benzenecarboperoxoic acid
CID 175075603
4,4-dimethyl-3-phenylpentanamide
CID 82077159
2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid
CID 57287807

Frequently Asked Questions

What is the IUPAC name of 2,2-dicarbamoyl-3-phenylhexaneperoxoic acid?
The IUPAC name of 2,2-dicarbamoyl-3-phenylhexaneperoxoic acid (CID 141297307) is 2,2-dicarbamoyl-3-phenylhexaneperoxoic acid.
What is the SMILES notation for 2,2-dicarbamoyl-3-phenylhexaneperoxoic acid?
The canonical SMILES for 2,2-dicarbamoyl-3-phenylhexaneperoxoic acid is CCCC(c1ccccc1)C(C(N)=O)(C(N)=O)C(=O)OO.
What is the InChIKey of 2,2-dicarbamoyl-3-phenylhexaneperoxoic acid?
The InChIKey is NMOMJUWOZUVULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-2-6-10(9-7-4-3-5-8-9)14(11(15)17,12(16)18)13(19)21-20/h3-5,7-8,10,20H,2,6H2,1H3,(H2,15,17)(H2,16,18).
What are the key properties of 2,2-dicarbamoyl-3-phenylhexaneperoxoic acid?
2,2-dicarbamoyl-3-phenylhexaneperoxoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicarbamoyl-3-phenylhexaneperoxoic acid is sourced from PubChem (CID 141297307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).