heptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate

C36H72FNO2 — CID 169107533

IUPACheptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate
SMILESCCCCCCCCCC(CCCCCCC(F)C(=O)OC(CCCCCCCC)CCCCCCCC)NC
InChIInChI=1S/C36H72FNO2/c1-5-8-11-14-17-18-23-28-33(38-4)29-24-21-22-27-32-35(37)36(39)40-34(30-25-19-15-12-9-6-2)31-26-20-16-13-10-7-3/h33-35,38H,5-32H2,1-4H3
InChIKeyYFHQPNHORWDJNK-UHFFFAOYSA-N
MW569.98 g/mol
LogP11.81
Rot. Bonds32

About heptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate

heptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate (PubChem CID 169107533) has the molecular formula C36H72FNO2 and a molecular weight of 569.98 g/mol. Its IUPAC name is heptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate
PubChem CID169107533
Molecular FormulaC36H72FNO2
Molecular Weight569.98 g/mol
Exact Mass569.55
IUPAC Nameheptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate
SMILESCCCCCCCCCC(CCCCCCC(F)C(=O)OC(CCCCCCCC)CCCCCCCC)NC
InChIInChI=1S/C36H72FNO2/c1-5-8-11-14-17-18-23-28-33(38-4)29-24-21-22-27-32-35(37)36(39)40-34(30-25-19-15-12-9-6-2)31-26-20-16-13-10-7-3/h33-35,38H,5-32H2,1-4H3
InChIKeyYFHQPNHORWDJNK-UHFFFAOYSA-N
XLogP11.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.98
LogP ≤ 511.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione
CID 15885025
CID 146684440
CID 146684440
Fusariumin D
CID 146684441
2-Nonyl 7-aminoheptanoate
CID 15889560
2-Decyl 7-aminoheptanoate
CID 15889561
2-Octyl 8-aminooctanoate
CID 15889563
2-Decyl 8-aminooctanoate
CID 15889565
7-Tetradecyl 7-aminoheptanoate
CID 88217294
7-Tetradecyl 8-aminooctanoate
CID 88218760
3-Fluorodecyl 11-(hexadecoxycarbonylamino)undecanoate
CID 18916210
3-Fluorodecyl 8-(hexadecoxycarbonylamino)octanoate
CID 88324720
3-Fluorooctyl 11-(hexadecoxycarbonylamino)undecanoate
CID 88324737

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate?
The IUPAC name of heptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate (CID 169107533) is heptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate.
What is the SMILES notation for heptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate?
The canonical SMILES for heptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate is CCCCCCCCCC(CCCCCCC(F)C(=O)OC(CCCCCCCC)CCCCCCCC)NC.
What is the InChIKey of heptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate?
The InChIKey is YFHQPNHORWDJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72FNO2/c1-5-8-11-14-17-18-23-28-33(38-4)29-24-21-22-27-32-35(37)36(39)40-34(30-25-19-15-12-9-6-2)31-26-20-16-13-10-7-3/h33-35,38H,5-32H2,1-4H3.
What are the key properties of heptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate?
heptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate has a molecular weight of 569.98 g/mol, XLogP of 11.81, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 2-fluoro-9-(methylamino)octadecanoate is sourced from PubChem (CID 169107533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).