11-acetamidoundecanoic acid;butan-1-amine

C17H36N2O3 — CID 171093396

IUPAC11-acetamidoundecanoic acid;butan-1-amine
SMILESCC(=O)NCCCCCCCCCCC(=O)O.CCCCN
InChIInChI=1S/C13H25NO3.C4H11N/c1-12(15)14-11-9-7-5-3-2-4-6-8-10-13(16)17;1-2-3-4-5/h2-11H2,1H3,(H,14,15)(H,16,17);2-5H2,1H3
InChIKeyUBUITNUKLNDPDQ-UHFFFAOYSA-N
MW316.49 g/mol
LogP3.46
Rot. Bonds13

About 11-acetamidoundecanoic acid;butan-1-amine

11-acetamidoundecanoic acid;butan-1-amine (PubChem CID 171093396) has the molecular formula C17H36N2O3 and a molecular weight of 316.49 g/mol. Its IUPAC name is 11-acetamidoundecanoic acid;butan-1-amine.

Molecular Properties

Compound Name11-acetamidoundecanoic acid;butan-1-amine
PubChem CID171093396
Molecular FormulaC17H36N2O3
Molecular Weight316.49 g/mol
Exact Mass316.27
IUPAC Name11-acetamidoundecanoic acid;butan-1-amine
SMILESCC(=O)NCCCCCCCCCCC(=O)O.CCCCN
InChIInChI=1S/C13H25NO3.C4H11N/c1-12(15)14-11-9-7-5-3-2-4-6-8-10-13(16)17;1-2-3-4-5/h2-11H2,1H3,(H,14,15)(H,16,17);2-5H2,1H3
InChIKeyUBUITNUKLNDPDQ-UHFFFAOYSA-N
XLogP3.46
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.46
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

6-acetamidohexanoic acid;methane
CID 163527023
6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
CID 59079185
pentan-1-amine;tetradecanoic acid
CID 174809000
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
N-(4-aminobutyl)acetamide;N-(5-aminopentyl)acetamide;N-(3-aminopropyl)acetamide
CID 161046106
N-pentadecylacetamide
CID 12009452

Frequently Asked Questions

What is the IUPAC name of 11-acetamidoundecanoic acid;butan-1-amine?
The IUPAC name of 11-acetamidoundecanoic acid;butan-1-amine (CID 171093396) is 11-acetamidoundecanoic acid;butan-1-amine.
What is the SMILES notation for 11-acetamidoundecanoic acid;butan-1-amine?
The canonical SMILES for 11-acetamidoundecanoic acid;butan-1-amine is CC(=O)NCCCCCCCCCCC(=O)O.CCCCN.
What is the InChIKey of 11-acetamidoundecanoic acid;butan-1-amine?
The InChIKey is UBUITNUKLNDPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3.C4H11N/c1-12(15)14-11-9-7-5-3-2-4-6-8-10-13(16)17;1-2-3-4-5/h2-11H2,1H3,(H,14,15)(H,16,17);2-5H2,1H3.
What are the key properties of 11-acetamidoundecanoic acid;butan-1-amine?
11-acetamidoundecanoic acid;butan-1-amine has a molecular weight of 316.49 g/mol, XLogP of 3.46, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetamidoundecanoic acid;butan-1-amine is sourced from PubChem (CID 171093396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).