heptadecan-9-yl 8-aminooctanoate

C25H51NO2 — CID 129073840

IUPACheptadecan-9-yl 8-aminooctanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN
InChIInChI=1S/C25H51NO2/c1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)28-25(27)22-18-14-11-15-19-23-26/h24H,3-23,26H2,1-2H3
InChIKeyOSXDHAMFWBKNIB-UHFFFAOYSA-N
MW397.69 g/mol
LogP7.70
Rot. Bonds22

About heptadecan-9-yl 8-aminooctanoate

heptadecan-9-yl 8-aminooctanoate (PubChem CID 129073840) has the molecular formula C25H51NO2 and a molecular weight of 397.69 g/mol. Its IUPAC name is heptadecan-9-yl 8-aminooctanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-aminooctanoate
PubChem CID129073840
Molecular FormulaC25H51NO2
Molecular Weight397.69 g/mol
Exact Mass397.39
IUPAC Nameheptadecan-9-yl 8-aminooctanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN
InChIInChI=1S/C25H51NO2/c1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)28-25(27)22-18-14-11-15-19-23-26/h24H,3-23,26H2,1-2H3
InChIKeyOSXDHAMFWBKNIB-UHFFFAOYSA-N
XLogP7.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 57.70
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

hexadecan-7-yl 6-aminohexanoate
CID 162516295
icosan-8-yl dodecanoate
CID 175390267
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
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 heptadecan-9-yl 8-aminooctanoate?
The IUPAC name of heptadecan-9-yl 8-aminooctanoate (CID 129073840) is heptadecan-9-yl 8-aminooctanoate.
What is the SMILES notation for heptadecan-9-yl 8-aminooctanoate?
The canonical SMILES for heptadecan-9-yl 8-aminooctanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN.
What is the InChIKey of heptadecan-9-yl 8-aminooctanoate?
The InChIKey is OSXDHAMFWBKNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO2/c1-3-5-7-9-12-16-20-24(21-17-13-10-8-6-4-2)28-25(27)22-18-14-11-15-19-23-26/h24H,3-23,26H2,1-2H3.
What are the key properties of heptadecan-9-yl 8-aminooctanoate?
heptadecan-9-yl 8-aminooctanoate has a molecular weight of 397.69 g/mol, XLogP of 7.70, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-aminooctanoate is sourced from PubChem (CID 129073840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).