azane;octyl 3-octylundecanoate

C27H57NO2 — CID 175071049

IUPACazane;octyl 3-octylundecanoate
SMILESCCCCCCCCOC(=O)CC(CCCCCCCC)CCCCCCCC.N
InChIInChI=1S/C27H54O2.H3N/c1-4-7-10-13-16-19-22-26(23-20-17-14-11-8-5-2)25-27(28)29-24-21-18-15-12-9-6-3;/h26H,4-25H2,1-3H3;1H3
InChIKeyMOULUIUSDPGBRV-UHFFFAOYSA-N
MW427.76 g/mol
LogP9.56
Rot. Bonds23

About azane;octyl 3-octylundecanoate

azane;octyl 3-octylundecanoate (PubChem CID 175071049) has the molecular formula C27H57NO2 and a molecular weight of 427.76 g/mol. Its IUPAC name is azane;octyl 3-octylundecanoate.

Molecular Properties

Compound Nameazane;octyl 3-octylundecanoate
PubChem CID175071049
Molecular FormulaC27H57NO2
Molecular Weight427.76 g/mol
Exact Mass427.44
IUPAC Nameazane;octyl 3-octylundecanoate
SMILESCCCCCCCCOC(=O)CC(CCCCCCCC)CCCCCCCC.N
InChIInChI=1S/C27H54O2.H3N/c1-4-7-10-13-16-19-22-26(23-20-17-14-11-8-5-2)25-27(28)29-24-21-18-15-12-9-6-3;/h26H,4-25H2,1-3H3;1H3
InChIKeyMOULUIUSDPGBRV-UHFFFAOYSA-N
XLogP9.56
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.76
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonyl 3-butyloctadecanoate
CID 175017137
butyl 3-dodecylheptadecanoate
CID 23148765
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
dioctyl 3-ethyltridecanedioate
CID 87117223
2-propoxyethyl 3-octyltridecanoate
CID 23148822
2-butanoyloxyethyl 3-butylnonanoate
CID 174251847
butyl 3-aminooctanoate
CID 87883876
ethyl 3-butylnonanoate
CID 131636821
dihexyl 3-(3-methylbutyl)pentanedioate
CID 171439359
2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate
CID 87784440
2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate
CID 87784526
octadecyl 3-hydroxydocosanoate
CID 139650749

Frequently Asked Questions

What is the IUPAC name of azane;octyl 3-octylundecanoate?
The IUPAC name of azane;octyl 3-octylundecanoate (CID 175071049) is azane;octyl 3-octylundecanoate.
What is the SMILES notation for azane;octyl 3-octylundecanoate?
The canonical SMILES for azane;octyl 3-octylundecanoate is CCCCCCCCOC(=O)CC(CCCCCCCC)CCCCCCCC.N.
What is the InChIKey of azane;octyl 3-octylundecanoate?
The InChIKey is MOULUIUSDPGBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2.H3N/c1-4-7-10-13-16-19-22-26(23-20-17-14-11-8-5-2)25-27(28)29-24-21-18-15-12-9-6-3;/h26H,4-25H2,1-3H3;1H3.
What are the key properties of azane;octyl 3-octylundecanoate?
azane;octyl 3-octylundecanoate has a molecular weight of 427.76 g/mol, XLogP of 9.56, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;octyl 3-octylundecanoate is sourced from PubChem (CID 175071049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).