octan-1-amine;octanoate

C16H34NO2- — CID 23330056

IUPACoctan-1-amine;octanoate
SMILESCCCCCCCC(=O)[O-].CCCCCCCCN
InChIInChI=1S/C8H19N.C8H16O2/c1-2-3-4-5-6-7-8-9;1-2-3-4-5-6-7-8(9)10/h2-9H2,1H3;2-7H2,1H3,(H,9,10)/p-1
InChIKeyLQNPIBHEOATAEO-UHFFFAOYSA-M
MW272.45 g/mol
LogP3.40
Rot. Bonds12

About octan-1-amine;octanoate

octan-1-amine;octanoate (PubChem CID 23330056) has the molecular formula C16H34NO2- and a molecular weight of 272.45 g/mol. Its IUPAC name is octan-1-amine;octanoate.

Molecular Properties

Compound Nameoctan-1-amine;octanoate
PubChem CID23330056
Molecular FormulaC16H34NO2-
Molecular Weight272.45 g/mol
Exact Mass272.26
IUPAC Nameoctan-1-amine;octanoate
SMILESCCCCCCCC(=O)[O-].CCCCCCCCN
InChIInChI=1S/C8H19N.C8H16O2/c1-2-3-4-5-6-7-8-9;1-2-3-4-5-6-7-8(9)10/h2-9H2,1H3;2-7H2,1H3,(H,9,10)/p-1
InChIKeyLQNPIBHEOATAEO-UHFFFAOYSA-M
XLogP3.40
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 53.40
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

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CID 23623890
CID 23623890
octadecanoate
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aminoazanium;decanoate
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dizinc bis(octadecanoate)
CID 21187064
potassium decanoate
CID 23688501
cerium(3+);tris(heptadecanoate)
CID 109374153
tris(11-aminoundecanoate);gold(3+)
CID 173276062
neodymium(3+);tris(tetradecanoate)
CID 175189497
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CID 23690793

Frequently Asked Questions

What is the IUPAC name of octan-1-amine;octanoate?
The IUPAC name of octan-1-amine;octanoate (CID 23330056) is octan-1-amine;octanoate.
What is the SMILES notation for octan-1-amine;octanoate?
The canonical SMILES for octan-1-amine;octanoate is CCCCCCCC(=O)[O-].CCCCCCCCN.
What is the InChIKey of octan-1-amine;octanoate?
The InChIKey is LQNPIBHEOATAEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19N.C8H16O2/c1-2-3-4-5-6-7-8-9;1-2-3-4-5-6-7-8(9)10/h2-9H2,1H3;2-7H2,1H3,(H,9,10)/p-1.
What are the key properties of octan-1-amine;octanoate?
octan-1-amine;octanoate has a molecular weight of 272.45 g/mol, XLogP of 3.40, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-1-amine;octanoate is sourced from PubChem (CID 23330056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).