decan-1-amine;2,2-dihydroxyoctadecanoic acid

C28H59NO4 — CID 158461548

IUPACdecan-1-amine;2,2-dihydroxyoctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(O)(O)C(=O)O.CCCCCCCCCCN
InChIInChI=1S/C18H36O4.C10H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21,22)17(19)20;1-2-3-4-5-6-7-8-9-10-11/h21-22H,2-16H2,1H3,(H,19,20);2-11H2,1H3
InChIKeyHFFUYRXLMQAIJH-UHFFFAOYSA-N
MW473.78 g/mol
LogP7.71
Rot. Bonds24

About decan-1-amine;2,2-dihydroxyoctadecanoic acid

decan-1-amine;2,2-dihydroxyoctadecanoic acid (PubChem CID 158461548) has the molecular formula C28H59NO4 and a molecular weight of 473.78 g/mol. Its IUPAC name is decan-1-amine;2,2-dihydroxyoctadecanoic acid.

Molecular Properties

Compound Namedecan-1-amine;2,2-dihydroxyoctadecanoic acid
PubChem CID158461548
Molecular FormulaC28H59NO4
Molecular Weight473.78 g/mol
Exact Mass473.44
IUPAC Namedecan-1-amine;2,2-dihydroxyoctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(O)(O)C(=O)O.CCCCCCCCCCN
InChIInChI=1S/C18H36O4.C10H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21,22)17(19)20;1-2-3-4-5-6-7-8-9-10-11/h21-22H,2-16H2,1H3,(H,19,20);2-11H2,1H3
InChIKeyHFFUYRXLMQAIJH-UHFFFAOYSA-N
XLogP7.71
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.78
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dihydroxyoctadecanoic acid;zinc
CID 159899986
2,2-dihydroxyoctadecanoic acid;sulfuric acid
CID 175211687
2,2-dihydroxyoctadecanoic acid;hexadecanoic acid
CID 174926334
2-amino-2-(4-aminobutyl)icosanoic acid;dihydrochloride
CID 20978392
dodecan-1-amine;2,2,2-trifluoroacetic acid
CID 71401775
carbamic acid;hexan-1-amine
CID 158177123
acetic acid;hexan-1-amine
CID 174564294
acetic acid;hexacosan-1-amine
CID 172814522
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
octan-1-amine;propanoic acid
CID 87949597
2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid
CID 22044528

Frequently Asked Questions

What is the IUPAC name of decan-1-amine;2,2-dihydroxyoctadecanoic acid?
The IUPAC name of decan-1-amine;2,2-dihydroxyoctadecanoic acid (CID 158461548) is decan-1-amine;2,2-dihydroxyoctadecanoic acid.
What is the SMILES notation for decan-1-amine;2,2-dihydroxyoctadecanoic acid?
The canonical SMILES for decan-1-amine;2,2-dihydroxyoctadecanoic acid is CCCCCCCCCCCCCCCCC(O)(O)C(=O)O.CCCCCCCCCCN.
What is the InChIKey of decan-1-amine;2,2-dihydroxyoctadecanoic acid?
The InChIKey is HFFUYRXLMQAIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4.C10H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21,22)17(19)20;1-2-3-4-5-6-7-8-9-10-11/h21-22H,2-16H2,1H3,(H,19,20);2-11H2,1H3.
What are the key properties of decan-1-amine;2,2-dihydroxyoctadecanoic acid?
decan-1-amine;2,2-dihydroxyoctadecanoic acid has a molecular weight of 473.78 g/mol, XLogP of 7.71, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decan-1-amine;2,2-dihydroxyoctadecanoic acid is sourced from PubChem (CID 158461548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).