azane;dodecyl propanoate;propanoic acid

C18H39NO4 — CID 87327250

IUPACazane;dodecyl propanoate;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCCOC(=O)CC.N
InChIInChI=1S/C15H30O2.C3H6O2.H3N/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2;1-2-3(4)5;/h3-14H2,1-2H3;2H2,1H3,(H,4,5);1H3
InChIKeySETOOMUCZLYANN-UHFFFAOYSA-N
MW333.51 g/mol
LogP5.50
Rot. Bonds13

About azane;dodecyl propanoate;propanoic acid

azane;dodecyl propanoate;propanoic acid (PubChem CID 87327250) has the molecular formula C18H39NO4 and a molecular weight of 333.51 g/mol. Its IUPAC name is azane;dodecyl propanoate;propanoic acid.

Molecular Properties

Compound Nameazane;dodecyl propanoate;propanoic acid
PubChem CID87327250
Molecular FormulaC18H39NO4
Molecular Weight333.51 g/mol
Exact Mass333.29
IUPAC Nameazane;dodecyl propanoate;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCCOC(=O)CC.N
InChIInChI=1S/C15H30O2.C3H6O2.H3N/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2;1-2-3(4)5;/h3-14H2,1-2H3;2H2,1H3,(H,4,5);1H3
InChIKeySETOOMUCZLYANN-UHFFFAOYSA-N
XLogP5.50
TPSA98.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.51
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl propanoate;propanoic acid
CID 87090257
pentyl propanoate;hydrofluoride
CID 174645674
14-propanoyloxytetradecyl propanoate
CID 100931915
azane;4-decoxy-4-oxobutanoic acid
CID 174695471
propanoic acid;tridecyl 3-sulfanylpropanoate
CID 174692196
[(E)-hexadec-5-enyl] propanoate
CID 23434883
2,2-bis(hydroxymethyl)propane-1,3-diol;decyl propanoate
CID 158250624
azane;dodecane;propanoic acid
CID 173003652
butane-2,3-diol;pentyl propanoate
CID 21327819
dihexadecyl butanedioate
CID 3572854
azane;nonyl hydrogen carbonate
CID 175306231
1-O-octyl 4-O-undecyl butanedioate
CID 91702141

Frequently Asked Questions

What is the IUPAC name of azane;dodecyl propanoate;propanoic acid?
The IUPAC name of azane;dodecyl propanoate;propanoic acid (CID 87327250) is azane;dodecyl propanoate;propanoic acid.
What is the SMILES notation for azane;dodecyl propanoate;propanoic acid?
The canonical SMILES for azane;dodecyl propanoate;propanoic acid is CCC(=O)O.CCCCCCCCCCCCOC(=O)CC.N.
What is the InChIKey of azane;dodecyl propanoate;propanoic acid?
The InChIKey is SETOOMUCZLYANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2.C3H6O2.H3N/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2;1-2-3(4)5;/h3-14H2,1-2H3;2H2,1H3,(H,4,5);1H3.
What are the key properties of azane;dodecyl propanoate;propanoic acid?
azane;dodecyl propanoate;propanoic acid has a molecular weight of 333.51 g/mol, XLogP of 5.50, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;dodecyl propanoate;propanoic acid is sourced from PubChem (CID 87327250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).