octan-2-yl 8-aminooctanoate

C16H33NO2 — CID 15889563

IUPACoctan-2-yl 8-aminooctanoate
SMILESCCCCCCC(C)OC(=O)CCCCCCCN
InChIInChI=1S/C16H33NO2/c1-3-4-5-9-12-15(2)19-16(18)13-10-7-6-8-11-14-17/h15H,3-14,17H2,1-2H3
InChIKeySBOZFJBZKGVNPD-UHFFFAOYSA-N
MW271.44 g/mol
LogP4.19
Rot. Bonds13

About octan-2-yl 8-aminooctanoate

octan-2-yl 8-aminooctanoate (PubChem CID 15889563) has the molecular formula C16H33NO2 and a molecular weight of 271.44 g/mol. Its IUPAC name is octan-2-yl 8-aminooctanoate.

Molecular Properties

Compound Nameoctan-2-yl 8-aminooctanoate
PubChem CID15889563
Molecular FormulaC16H33NO2
Molecular Weight271.44 g/mol
Exact Mass271.25
IUPAC Nameoctan-2-yl 8-aminooctanoate
SMILESCCCCCCC(C)OC(=O)CCCCCCCN
InChIInChI=1S/C16H33NO2/c1-3-4-5-9-12-15(2)19-16(18)13-10-7-6-8-11-14-17/h15H,3-14,17H2,1-2H3
InChIKeySBOZFJBZKGVNPD-UHFFFAOYSA-N
XLogP4.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 54.19
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

Dodecyl 6-aminocaproate
CID 170251
Dodecyl 6-aminohexanoate;hydrochloride
CID 46887841
2-Aminoethyl dodecanoate
CID 414633
Propan-2-yl 7-aminoheptanoate
CID 24629
Hexadecyl 4-aminobutanoate
CID 36853
2-Aminoethyl stearate
CID 82518
Methyl 8-aminooctanoate
CID 12878163
Methyl 8-aminooctanoate hydrochloride
CID 12878164
Tert-butyl 11-aminoundecanoate
CID 545139
Decyl 8-aminooctanoate
CID 10086130
Undecyl 7-aminoheptanoate
CID 10357405
Methyl 11-amino-10-hydroxyundecanoate
CID 10868137

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 8-aminooctanoate?
The IUPAC name of octan-2-yl 8-aminooctanoate (CID 15889563) is octan-2-yl 8-aminooctanoate.
What is the SMILES notation for octan-2-yl 8-aminooctanoate?
The canonical SMILES for octan-2-yl 8-aminooctanoate is CCCCCCC(C)OC(=O)CCCCCCCN.
What is the InChIKey of octan-2-yl 8-aminooctanoate?
The InChIKey is SBOZFJBZKGVNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2/c1-3-4-5-9-12-15(2)19-16(18)13-10-7-6-8-11-14-17/h15H,3-14,17H2,1-2H3.
What are the key properties of octan-2-yl 8-aminooctanoate?
octan-2-yl 8-aminooctanoate has a molecular weight of 271.44 g/mol, XLogP of 4.19, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 8-aminooctanoate is sourced from PubChem (CID 15889563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).