azane;hexyl 2,2-dihexyloctanoate

C26H55NO2 — CID 90110385

IUPACazane;hexyl 2,2-dihexyloctanoate
SMILESCCCCCCOC(=O)C(CCCCCC)(CCCCCC)CCCCCC.N
InChIInChI=1S/C26H52O2.H3N/c1-5-9-13-17-21-26(22-18-14-10-6-2,23-19-15-11-7-3)25(27)28-24-20-16-12-8-4;/h5-24H2,1-4H3;1H3
InChIKeyQEVFZPDZVANLBP-UHFFFAOYSA-N
MW413.73 g/mol
LogP9.17
Rot. Bonds21

About azane;hexyl 2,2-dihexyloctanoate

azane;hexyl 2,2-dihexyloctanoate (PubChem CID 90110385) has the molecular formula C26H55NO2 and a molecular weight of 413.73 g/mol. Its IUPAC name is azane;hexyl 2,2-dihexyloctanoate.

Molecular Properties

Compound Nameazane;hexyl 2,2-dihexyloctanoate
PubChem CID90110385
Molecular FormulaC26H55NO2
Molecular Weight413.73 g/mol
Exact Mass413.42
IUPAC Nameazane;hexyl 2,2-dihexyloctanoate
SMILESCCCCCCOC(=O)C(CCCCCC)(CCCCCC)CCCCCC.N
InChIInChI=1S/C26H52O2.H3N/c1-5-9-13-17-21-26(22-18-14-10-6-2,23-19-15-11-7-3)25(27)28-24-20-16-12-8-4;/h5-24H2,1-4H3;1H3
InChIKeyQEVFZPDZVANLBP-UHFFFAOYSA-N
XLogP9.17
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.73
LogP ≤ 59.17
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

octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
dibutyl 2,2-dioctylhexanedioate
CID 175019824
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid
CID 173373289
hexadecyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170510
2-(2-hydroxyethoxy)ethyl 2,2-dioctyldecanoate
CID 141407378
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
octyl 2-dodecyl-2-hydroxyoctadecanoate
CID 87083782
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
2-hydroxyethyl 2,2-diethyloctanoate
CID 164897952

Frequently Asked Questions

What is the IUPAC name of azane;hexyl 2,2-dihexyloctanoate?
The IUPAC name of azane;hexyl 2,2-dihexyloctanoate (CID 90110385) is azane;hexyl 2,2-dihexyloctanoate.
What is the SMILES notation for azane;hexyl 2,2-dihexyloctanoate?
The canonical SMILES for azane;hexyl 2,2-dihexyloctanoate is CCCCCCOC(=O)C(CCCCCC)(CCCCCC)CCCCCC.N.
What is the InChIKey of azane;hexyl 2,2-dihexyloctanoate?
The InChIKey is QEVFZPDZVANLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2.H3N/c1-5-9-13-17-21-26(22-18-14-10-6-2,23-19-15-11-7-3)25(27)28-24-20-16-12-8-4;/h5-24H2,1-4H3;1H3.
What are the key properties of azane;hexyl 2,2-dihexyloctanoate?
azane;hexyl 2,2-dihexyloctanoate has a molecular weight of 413.73 g/mol, XLogP of 9.17, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;hexyl 2,2-dihexyloctanoate is sourced from PubChem (CID 90110385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).