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

C30H48ClNO4 — CID 15508756

IUPAChexadecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c1
InChIInChI=1S/C30H48ClNO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36-29(35)24-19-20-25(31)26(22-24)32-28(34)23-27(33)30(2,3)4/h19-20,22H,5-18,21,23H2,1-4H3,(H,32,34)
InChIKeyJUGSNRDDZYSERP-UHFFFAOYSA-N
MW522.17 g/mol
LogP8.92
Rot. Bonds19

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

hexadecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate (PubChem CID 15508756) has the molecular formula C30H48ClNO4 and a molecular weight of 522.17 g/mol. Its IUPAC name is hexadecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate.

Molecular Properties

Compound Namehexadecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate
PubChem CID15508756
Molecular FormulaC30H48ClNO4
Molecular Weight522.17 g/mol
Exact Mass521.33
IUPAC Namehexadecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c1
InChIInChI=1S/C30H48ClNO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36-29(35)24-19-20-25(31)26(22-24)32-28(34)23-27(33)30(2,3)4/h19-20,22H,5-18,21,23H2,1-4H3,(H,32,34)
InChIKeyJUGSNRDDZYSERP-UHFFFAOYSA-N
XLogP8.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.17
LogP ≤ 58.92
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 hexadecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate?
The IUPAC name of hexadecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate (CID 15508756) is hexadecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate.
What is the SMILES notation for hexadecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate?
The canonical SMILES for hexadecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)C)c1.
What is the InChIKey of hexadecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate?
The InChIKey is JUGSNRDDZYSERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48ClNO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36-29(35)24-19-20-25(31)26(22-24)32-28(34)23-27(33)30(2,3)4/h19-20,22H,5-18,21,23H2,1-4H3,(H,32,34).
What are the key properties of hexadecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate?
hexadecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate has a molecular weight of 522.17 g/mol, XLogP of 8.92, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]benzoate is sourced from PubChem (CID 15508756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).