7-[acetyl-(4-hydroxy-4-methylnonyl)amino]heptanoic acid

C19H37NO4 — CID 90678248

IUPAC7-[acetyl-(4-hydroxy-4-methylnonyl)amino]heptanoic acid
SMILESCCCCCC(C)(O)CCCN(CCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C19H37NO4/c1-4-5-9-13-19(3,24)14-11-16-20(17(2)21)15-10-7-6-8-12-18(22)23/h24H,4-16H2,1-3H3,(H,22,23)
InChIKeyDHWZBERWTDERPP-UHFFFAOYSA-N
MW343.51 g/mol
LogP3.98
Rot. Bonds15

About 7-[acetyl-(4-hydroxy-4-methylnonyl)amino]heptanoic acid

7-[acetyl-(4-hydroxy-4-methylnonyl)amino]heptanoic acid (PubChem CID 90678248) has the molecular formula C19H37NO4 and a molecular weight of 343.51 g/mol. Its IUPAC name is 7-[acetyl-(4-hydroxy-4-methylnonyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[acetyl-(4-hydroxy-4-methylnonyl)amino]heptanoic acid
PubChem CID90678248
Molecular FormulaC19H37NO4
Molecular Weight343.51 g/mol
Exact Mass343.27
IUPAC Name7-[acetyl-(4-hydroxy-4-methylnonyl)amino]heptanoic acid
SMILESCCCCCC(C)(O)CCCN(CCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C19H37NO4/c1-4-5-9-13-19(3,24)14-11-16-20(17(2)21)15-10-7-6-8-12-18(22)23/h24H,4-16H2,1-3H3,(H,22,23)
InChIKeyDHWZBERWTDERPP-UHFFFAOYSA-N
XLogP3.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[acetyl-(4-hydroxy-4-methylnonyl)amino]heptanoic acid?
The IUPAC name of 7-[acetyl-(4-hydroxy-4-methylnonyl)amino]heptanoic acid (CID 90678248) is 7-[acetyl-(4-hydroxy-4-methylnonyl)amino]heptanoic acid.
What is the SMILES notation for 7-[acetyl-(4-hydroxy-4-methylnonyl)amino]heptanoic acid?
The canonical SMILES for 7-[acetyl-(4-hydroxy-4-methylnonyl)amino]heptanoic acid is CCCCCC(C)(O)CCCN(CCCCCCC(=O)O)C(C)=O.
What is the InChIKey of 7-[acetyl-(4-hydroxy-4-methylnonyl)amino]heptanoic acid?
The InChIKey is DHWZBERWTDERPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO4/c1-4-5-9-13-19(3,24)14-11-16-20(17(2)21)15-10-7-6-8-12-18(22)23/h24H,4-16H2,1-3H3,(H,22,23).
What are the key properties of 7-[acetyl-(4-hydroxy-4-methylnonyl)amino]heptanoic acid?
7-[acetyl-(4-hydroxy-4-methylnonyl)amino]heptanoic acid has a molecular weight of 343.51 g/mol, XLogP of 3.98, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[acetyl-(4-hydroxy-4-methylnonyl)amino]heptanoic acid is sourced from PubChem (CID 90678248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).