decan-1-amine;hydroxymethyl docosanoate

C33H69NO3 — CID 159628132

IUPACdecan-1-amine;hydroxymethyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCO.CCCCCCCCCCN
InChIInChI=1S/C23H46O3.C10H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)26-22-24;1-2-3-4-5-6-7-8-9-10-11/h24H,2-22H2,1H3;2-11H2,1H3
InChIKeyMOTOGTQLUZBWKE-UHFFFAOYSA-N
MW527.92 g/mol
LogP10.39
Rot. Bonds29

About decan-1-amine;hydroxymethyl docosanoate

decan-1-amine;hydroxymethyl docosanoate (PubChem CID 159628132) has the molecular formula C33H69NO3 and a molecular weight of 527.92 g/mol. Its IUPAC name is decan-1-amine;hydroxymethyl docosanoate.

Molecular Properties

Compound Namedecan-1-amine;hydroxymethyl docosanoate
PubChem CID159628132
Molecular FormulaC33H69NO3
Molecular Weight527.92 g/mol
Exact Mass527.53
IUPAC Namedecan-1-amine;hydroxymethyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCO.CCCCCCCCCCN
InChIInChI=1S/C23H46O3.C10H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)26-22-24;1-2-3-4-5-6-7-8-9-10-11/h24H,2-22H2,1H3;2-11H2,1H3
InChIKeyMOTOGTQLUZBWKE-UHFFFAOYSA-N
XLogP10.39
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.92
LogP ≤ 510.39
H-Bond Donors ≤ 52
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

hydroxymethyl tetratriacontanoate
CID 141312892
hydroxymethyl nonanoate
CID 118275970
sodium;hydride;hydroxymethyl tridecanoate
CID 175516324
pentyl 7-aminoheptanoate
CID 61304511
4-aminobutyl octadecanoate
CID 57169146
4-aminobutyl decanoate
CID 57039982
butyl 7-aminoheptanoate
CID 20502898
dodecyl 4-aminobutanoate
CID 71385737
bis(hydroxymethyl) hexanedioate
CID 22892542
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
ethyl 16-aminohexadecanoate;hydrobromide
CID 173405590
ethyl tetradecanoate
CID 89052756

Frequently Asked Questions

What is the IUPAC name of decan-1-amine;hydroxymethyl docosanoate?
The IUPAC name of decan-1-amine;hydroxymethyl docosanoate (CID 159628132) is decan-1-amine;hydroxymethyl docosanoate.
What is the SMILES notation for decan-1-amine;hydroxymethyl docosanoate?
The canonical SMILES for decan-1-amine;hydroxymethyl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OCO.CCCCCCCCCCN.
What is the InChIKey of decan-1-amine;hydroxymethyl docosanoate?
The InChIKey is MOTOGTQLUZBWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O3.C10H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)26-22-24;1-2-3-4-5-6-7-8-9-10-11/h24H,2-22H2,1H3;2-11H2,1H3.
What are the key properties of decan-1-amine;hydroxymethyl docosanoate?
decan-1-amine;hydroxymethyl docosanoate has a molecular weight of 527.92 g/mol, XLogP of 10.39, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decan-1-amine;hydroxymethyl docosanoate is sourced from PubChem (CID 159628132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).