6-(dioctadecylamino)-6-oxohexanoic acid

C42H83NO3 — CID 3023708

IUPAC6-(dioctadecylamino)-6-oxohexanoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCCCC(=O)O
InChIInChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-43(41(44)37-33-34-38-42(45)46)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H,45,46)
InChIKeyCCURTKJJWYUDJV-UHFFFAOYSA-N
MW650.13 g/mol
LogP13.98
Rot. Bonds39

About 6-(dioctadecylamino)-6-oxohexanoic acid

6-(dioctadecylamino)-6-oxohexanoic acid (PubChem CID 3023708) has the molecular formula C42H83NO3 and a molecular weight of 650.13 g/mol. Its IUPAC name is 6-(dioctadecylamino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(dioctadecylamino)-6-oxohexanoic acid
PubChem CID3023708
Molecular FormulaC42H83NO3
Molecular Weight650.13 g/mol
Exact Mass649.64
IUPAC Name6-(dioctadecylamino)-6-oxohexanoic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCCCC(=O)O
InChIInChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-43(41(44)37-33-34-38-42(45)46)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H,45,46)
InChIKeyCCURTKJJWYUDJV-UHFFFAOYSA-N
XLogP13.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.13
LogP ≤ 513.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-(dioctadecylamino)-6-oxohexanoic acid?
The IUPAC name of 6-(dioctadecylamino)-6-oxohexanoic acid (CID 3023708) is 6-(dioctadecylamino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(dioctadecylamino)-6-oxohexanoic acid?
The canonical SMILES for 6-(dioctadecylamino)-6-oxohexanoic acid is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCCCC(=O)O.
What is the InChIKey of 6-(dioctadecylamino)-6-oxohexanoic acid?
The InChIKey is CCURTKJJWYUDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-43(41(44)37-33-34-38-42(45)46)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H,45,46).
What are the key properties of 6-(dioctadecylamino)-6-oxohexanoic acid?
6-(dioctadecylamino)-6-oxohexanoic acid has a molecular weight of 650.13 g/mol, XLogP of 13.98, 39 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dioctadecylamino)-6-oxohexanoic acid is sourced from PubChem (CID 3023708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).