10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]-19-ethoxy-19-oxononadecanoic acid

C38H73FN2O5 — CID 168943866

IUPAC10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]-19-ethoxy-19-oxononadecanoic acid
SMILESCCCCCCCCCCN(C(=O)C(F)CCCN(C)C)C(CCCCCCCCC(=O)O)CCCCCCCCC(=O)OCC
InChIInChI=1S/C38H73FN2O5/c1-5-7-8-9-10-15-20-25-33-41(38(45)35(39)29-26-32-40(3)4)34(27-21-16-11-13-18-23-30-36(42)43)28-22-17-12-14-19-24-31-37(44)46-6-2/h34-35H,5-33H2,1-4H3,(H,42,43)
InChIKeySVOVWBXMWNEVKR-UHFFFAOYSA-N
MW657.01 g/mol
LogP9.89
Rot. Bonds34

About 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]-19-ethoxy-19-oxononadecanoic acid

10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]-19-ethoxy-19-oxononadecanoic acid (PubChem CID 168943866) has the molecular formula C38H73FN2O5 and a molecular weight of 657.01 g/mol. Its IUPAC name is 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]-19-ethoxy-19-oxononadecanoic acid.

Molecular Properties

Compound Name10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]-19-ethoxy-19-oxononadecanoic acid
PubChem CID168943866
Molecular FormulaC38H73FN2O5
Molecular Weight657.01 g/mol
Exact Mass656.55
IUPAC Name10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]-19-ethoxy-19-oxononadecanoic acid
SMILESCCCCCCCCCCN(C(=O)C(F)CCCN(C)C)C(CCCCCCCCC(=O)O)CCCCCCCCC(=O)OCC
InChIInChI=1S/C38H73FN2O5/c1-5-7-8-9-10-15-20-25-33-41(38(45)35(39)29-26-32-40(3)4)34(27-21-16-11-13-18-23-30-36(42)43)28-22-17-12-14-19-24-31-37(44)46-6-2/h34-35H,5-33H2,1-4H3,(H,42,43)
InChIKeySVOVWBXMWNEVKR-UHFFFAOYSA-N
XLogP9.89
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.01
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]-19-ethoxy-19-oxononadecanoic acid?
The IUPAC name of 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]-19-ethoxy-19-oxononadecanoic acid (CID 168943866) is 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]-19-ethoxy-19-oxononadecanoic acid.
What is the SMILES notation for 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]-19-ethoxy-19-oxononadecanoic acid?
The canonical SMILES for 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]-19-ethoxy-19-oxononadecanoic acid is CCCCCCCCCCN(C(=O)C(F)CCCN(C)C)C(CCCCCCCCC(=O)O)CCCCCCCCC(=O)OCC.
What is the InChIKey of 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]-19-ethoxy-19-oxononadecanoic acid?
The InChIKey is SVOVWBXMWNEVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H73FN2O5/c1-5-7-8-9-10-15-20-25-33-41(38(45)35(39)29-26-32-40(3)4)34(27-21-16-11-13-18-23-30-36(42)43)28-22-17-12-14-19-24-31-37(44)46-6-2/h34-35H,5-33H2,1-4H3,(H,42,43).
What are the key properties of 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]-19-ethoxy-19-oxononadecanoic acid?
10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]-19-ethoxy-19-oxononadecanoic acid has a molecular weight of 657.01 g/mol, XLogP of 9.89, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]-19-ethoxy-19-oxononadecanoic acid is sourced from PubChem (CID 168943866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).