azane;carboxy octadecanoate

C19H39NO4 — CID 174916170

IUPACazane;carboxy octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)O.N
InChIInChI=1S/C19H36O4.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)23-19(21)22;/h2-17H2,1H3,(H,21,22);1H3
InChIKeyVEPQYUSHMCZVRH-UHFFFAOYSA-N
MW345.52 g/mol
LogP6.63
Rot. Bonds16

About azane;carboxy octadecanoate

azane;carboxy octadecanoate (PubChem CID 174916170) has the molecular formula C19H39NO4 and a molecular weight of 345.52 g/mol. Its IUPAC name is azane;carboxy octadecanoate.

Molecular Properties

Compound Nameazane;carboxy octadecanoate
PubChem CID174916170
Molecular FormulaC19H39NO4
Molecular Weight345.52 g/mol
Exact Mass345.29
IUPAC Nameazane;carboxy octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)O.N
InChIInChI=1S/C19H36O4.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)23-19(21)22;/h2-17H2,1H3,(H,21,22);1H3
InChIKeyVEPQYUSHMCZVRH-UHFFFAOYSA-N
XLogP6.63
TPSA98.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.52
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

sodium;carboxy octadecanoate;hydride
CID 174446369
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
acetic acid;octadecanoyl octadecanoate
CID 174501345
dodecanoyl dodecanoate;sulfane
CID 174888621
ethane;octadecanoyl octadecanoate
CID 174636018
9-decanoyloxy-9-oxononanoic acid
CID 170637743
acetyl dodecanoate;azane
CID 174531393
8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193

Frequently Asked Questions

What is the IUPAC name of azane;carboxy octadecanoate?
The IUPAC name of azane;carboxy octadecanoate (CID 174916170) is azane;carboxy octadecanoate.
What is the SMILES notation for azane;carboxy octadecanoate?
The canonical SMILES for azane;carboxy octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)O.N.
What is the InChIKey of azane;carboxy octadecanoate?
The InChIKey is VEPQYUSHMCZVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)23-19(21)22;/h2-17H2,1H3,(H,21,22);1H3.
What are the key properties of azane;carboxy octadecanoate?
azane;carboxy octadecanoate has a molecular weight of 345.52 g/mol, XLogP of 6.63, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;carboxy octadecanoate is sourced from PubChem (CID 174916170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).