3-fluorodecyl 11-(hexadecoxycarbonylamino)undecanoate

C38H74FNO4 — CID 18916210

IUPAC3-fluorodecyl 11-(hexadecoxycarbonylamino)undecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)NCCCCCCCCCCC(=O)OCCC(F)CCCCCCC
InChIInChI=1S/C38H74FNO4/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-29-34-44-38(42)40-33-28-24-20-17-16-19-23-27-31-37(41)43-35-32-36(39)30-26-22-8-6-4-2/h36H,3-35H2,1-2H3,(H,40,42)
InChIKeyLGRIRKYBBAOYTR-UHFFFAOYSA-N
MW628.01 g/mol
LogP12.34
Rot. Bonds35

About 3-fluorodecyl 11-(hexadecoxycarbonylamino)undecanoate

3-fluorodecyl 11-(hexadecoxycarbonylamino)undecanoate (PubChem CID 18916210) has the molecular formula C38H74FNO4 and a molecular weight of 628.01 g/mol. Its IUPAC name is 3-fluorodecyl 11-(hexadecoxycarbonylamino)undecanoate.

Molecular Properties

Compound Name3-fluorodecyl 11-(hexadecoxycarbonylamino)undecanoate
PubChem CID18916210
Molecular FormulaC38H74FNO4
Molecular Weight628.01 g/mol
Exact Mass627.56
IUPAC Name3-fluorodecyl 11-(hexadecoxycarbonylamino)undecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)NCCCCCCCCCCC(=O)OCCC(F)CCCCCCC
InChIInChI=1S/C38H74FNO4/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-29-34-44-38(42)40-33-28-24-20-17-16-19-23-27-31-37(41)43-35-32-36(39)30-26-22-8-6-4-2/h36H,3-35H2,1-2H3,(H,40,42)
InChIKeyLGRIRKYBBAOYTR-UHFFFAOYSA-N
XLogP12.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.01
LogP ≤ 512.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-fluorodecyl 11-(hexadecoxycarbonylamino)undecanoate?
The IUPAC name of 3-fluorodecyl 11-(hexadecoxycarbonylamino)undecanoate (CID 18916210) is 3-fluorodecyl 11-(hexadecoxycarbonylamino)undecanoate.
What is the SMILES notation for 3-fluorodecyl 11-(hexadecoxycarbonylamino)undecanoate?
The canonical SMILES for 3-fluorodecyl 11-(hexadecoxycarbonylamino)undecanoate is CCCCCCCCCCCCCCCCOC(=O)NCCCCCCCCCCC(=O)OCCC(F)CCCCCCC.
What is the InChIKey of 3-fluorodecyl 11-(hexadecoxycarbonylamino)undecanoate?
The InChIKey is LGRIRKYBBAOYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74FNO4/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-29-34-44-38(42)40-33-28-24-20-17-16-19-23-27-31-37(41)43-35-32-36(39)30-26-22-8-6-4-2/h36H,3-35H2,1-2H3,(H,40,42).
What are the key properties of 3-fluorodecyl 11-(hexadecoxycarbonylamino)undecanoate?
3-fluorodecyl 11-(hexadecoxycarbonylamino)undecanoate has a molecular weight of 628.01 g/mol, XLogP of 12.34, 35 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorodecyl 11-(hexadecoxycarbonylamino)undecanoate is sourced from PubChem (CID 18916210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).