hexadecan-7-yl 6-aminohexanoate

C22H45NO2 — CID 162516295

IUPAChexadecan-7-yl 6-aminohexanoate
SMILESCCCCCCCCCC(CCCCCC)OC(=O)CCCCCN
InChIInChI=1S/C22H45NO2/c1-3-5-7-9-10-11-14-18-21(17-13-8-6-4-2)25-22(24)19-15-12-16-20-23/h21H,3-20,23H2,1-2H3
InChIKeyJFOWPACBBCRYRZ-UHFFFAOYSA-N
MW355.61 g/mol
LogP6.53
Rot. Bonds19

About hexadecan-7-yl 6-aminohexanoate

hexadecan-7-yl 6-aminohexanoate (PubChem CID 162516295) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is hexadecan-7-yl 6-aminohexanoate.

Molecular Properties

Compound Namehexadecan-7-yl 6-aminohexanoate
PubChem CID162516295
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Namehexadecan-7-yl 6-aminohexanoate
SMILESCCCCCCCCCC(CCCCCC)OC(=O)CCCCCN
InChIInChI=1S/C22H45NO2/c1-3-5-7-9-10-11-14-18-21(17-13-8-6-4-2)25-22(24)19-15-12-16-20-23/h21H,3-20,23H2,1-2H3
InChIKeyJFOWPACBBCRYRZ-UHFFFAOYSA-N
XLogP6.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-9-yl 8-aminooctanoate
CID 129073840
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
nonan-5-yl octanoate
CID 175395766
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
henicosan-11-yl 9-oxooctadecanoate
CID 170650514
diheptadecan-9-yl 8-oxopentadecanedioate
CID 168798841

Frequently Asked Questions

What is the IUPAC name of hexadecan-7-yl 6-aminohexanoate?
The IUPAC name of hexadecan-7-yl 6-aminohexanoate (CID 162516295) is hexadecan-7-yl 6-aminohexanoate.
What is the SMILES notation for hexadecan-7-yl 6-aminohexanoate?
The canonical SMILES for hexadecan-7-yl 6-aminohexanoate is CCCCCCCCCC(CCCCCC)OC(=O)CCCCCN.
What is the InChIKey of hexadecan-7-yl 6-aminohexanoate?
The InChIKey is JFOWPACBBCRYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO2/c1-3-5-7-9-10-11-14-18-21(17-13-8-6-4-2)25-22(24)19-15-12-16-20-23/h21H,3-20,23H2,1-2H3.
What are the key properties of hexadecan-7-yl 6-aminohexanoate?
hexadecan-7-yl 6-aminohexanoate has a molecular weight of 355.61 g/mol, XLogP of 6.53, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-7-yl 6-aminohexanoate is sourced from PubChem (CID 162516295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).