dodecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate

C26H40ClNO4 — CID 59874260

IUPACdodecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c1
InChIInChI=1S/C26H40ClNO4/c1-5-6-7-8-9-10-11-12-13-14-17-32-25(31)20-15-16-21(27)22(18-20)28-24(30)19-23(29)26(2,3)4/h15-16,18H,5-14,17,19H2,1-4H3,(H,28,30)
InChIKeyJNKVRQQBUPXOMR-UHFFFAOYSA-N
MW466.06 g/mol
LogP7.36
Rot. Bonds15

About dodecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate

dodecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate (PubChem CID 59874260) has the molecular formula C26H40ClNO4 and a molecular weight of 466.06 g/mol. Its IUPAC name is dodecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate.

Molecular Properties

Compound Namedodecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate
PubChem CID59874260
Molecular FormulaC26H40ClNO4
Molecular Weight466.06 g/mol
Exact Mass465.26
IUPAC Namedodecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c1
InChIInChI=1S/C26H40ClNO4/c1-5-6-7-8-9-10-11-12-13-14-17-32-25(31)20-15-16-21(27)22(18-20)28-24(30)19-23(29)26(2,3)4/h15-16,18H,5-14,17,19H2,1-4H3,(H,28,30)
InChIKeyJNKVRQQBUPXOMR-UHFFFAOYSA-N
XLogP7.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.06
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate?
The IUPAC name of dodecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate (CID 59874260) is dodecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate.
What is the SMILES notation for dodecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate?
The canonical SMILES for dodecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate is CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c1.
What is the InChIKey of dodecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate?
The InChIKey is JNKVRQQBUPXOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40ClNO4/c1-5-6-7-8-9-10-11-12-13-14-17-32-25(31)20-15-16-21(27)22(18-20)28-24(30)19-23(29)26(2,3)4/h15-16,18H,5-14,17,19H2,1-4H3,(H,28,30).
What are the key properties of dodecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate?
dodecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate has a molecular weight of 466.06 g/mol, XLogP of 7.36, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate is sourced from PubChem (CID 59874260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).