5-aminopentan-1-ol;octanoic acid

C13H29NO3 — CID 21259313

IUPAC5-aminopentan-1-ol;octanoic acid
SMILESCCCCCCCC(=O)O.NCCCCCO
InChIInChI=1S/C8H16O2.C5H13NO/c1-2-3-4-5-6-7-8(9)10;6-4-2-1-3-5-7/h2-7H2,1H3,(H,9,10);7H,1-6H2
InChIKeyKSPUCNMTIYFUFD-UHFFFAOYSA-N
MW247.38 g/mol
LogP2.54
Rot. Bonds10

About 5-aminopentan-1-ol;octanoic acid

5-aminopentan-1-ol;octanoic acid (PubChem CID 21259313) has the molecular formula C13H29NO3 and a molecular weight of 247.38 g/mol. Its IUPAC name is 5-aminopentan-1-ol;octanoic acid.

Molecular Properties

Compound Name5-aminopentan-1-ol;octanoic acid
PubChem CID21259313
Molecular FormulaC13H29NO3
Molecular Weight247.38 g/mol
Exact Mass247.21
IUPAC Name5-aminopentan-1-ol;octanoic acid
SMILESCCCCCCCC(=O)O.NCCCCCO
InChIInChI=1S/C8H16O2.C5H13NO/c1-2-3-4-5-6-7-8(9)10;6-4-2-1-3-5-7/h2-7H2,1H3,(H,9,10);7H,1-6H2
InChIKeyKSPUCNMTIYFUFD-UHFFFAOYSA-N
XLogP2.54
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexadecanoic acid;pentan-1-amine
CID 161401164
decan-1-amine;dodecanoic acid
CID 173305256
octadecanoic acid;pentadecan-1-amine
CID 174740594
nonan-1-amine;octanoic acid
CID 173305538
decan-1-amine;tetradecanoic acid
CID 158474246
7-aminoheptanoic acid;heptanoic acid
CID 157060940
icosan-1-amine;octadecanoic acid
CID 174740583
pentan-1-amine;tetradecanoic acid
CID 174809000
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
dodecane-1,12-diol;dodecanoic acid
CID 87364102

Frequently Asked Questions

What is the IUPAC name of 5-aminopentan-1-ol;octanoic acid?
The IUPAC name of 5-aminopentan-1-ol;octanoic acid (CID 21259313) is 5-aminopentan-1-ol;octanoic acid.
What is the SMILES notation for 5-aminopentan-1-ol;octanoic acid?
The canonical SMILES for 5-aminopentan-1-ol;octanoic acid is CCCCCCCC(=O)O.NCCCCCO.
What is the InChIKey of 5-aminopentan-1-ol;octanoic acid?
The InChIKey is KSPUCNMTIYFUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C5H13NO/c1-2-3-4-5-6-7-8(9)10;6-4-2-1-3-5-7/h2-7H2,1H3,(H,9,10);7H,1-6H2.
What are the key properties of 5-aminopentan-1-ol;octanoic acid?
5-aminopentan-1-ol;octanoic acid has a molecular weight of 247.38 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminopentan-1-ol;octanoic acid is sourced from PubChem (CID 21259313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).