azane;2,3-dimethylbutane;dodecyl octadecanoate

C36H77NO2 — CID 134501385

IUPACazane;2,3-dimethylbutane;dodecyl octadecanoate
SMILESCC(C)C(C)C.CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC.N
InChIInChI=1S/C30H60O2.C6H14.H3N/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2;1-5(2)6(3)4;/h3-29H2,1-2H3;5-6H,1-4H3;1H3
InChIKeySMDRGMUYBIZDEG-UHFFFAOYSA-N
MW556.02 g/mol
LogP13.17
Rot. Bonds28

About azane;2,3-dimethylbutane;dodecyl octadecanoate

azane;2,3-dimethylbutane;dodecyl octadecanoate (PubChem CID 134501385) has the molecular formula C36H77NO2 and a molecular weight of 556.02 g/mol. Its IUPAC name is azane;2,3-dimethylbutane;dodecyl octadecanoate.

Molecular Properties

Compound Nameazane;2,3-dimethylbutane;dodecyl octadecanoate
PubChem CID134501385
Molecular FormulaC36H77NO2
Molecular Weight556.02 g/mol
Exact Mass555.60
IUPAC Nameazane;2,3-dimethylbutane;dodecyl octadecanoate
SMILESCC(C)C(C)C.CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC.N
InChIInChI=1S/C30H60O2.C6H14.H3N/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2;1-5(2)6(3)4;/h3-29H2,1-2H3;5-6H,1-4H3;1H3
InChIKeySMDRGMUYBIZDEG-UHFFFAOYSA-N
XLogP13.17
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.02
LogP ≤ 513.17
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

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of azane;2,3-dimethylbutane;dodecyl octadecanoate?
The IUPAC name of azane;2,3-dimethylbutane;dodecyl octadecanoate (CID 134501385) is azane;2,3-dimethylbutane;dodecyl octadecanoate.
What is the SMILES notation for azane;2,3-dimethylbutane;dodecyl octadecanoate?
The canonical SMILES for azane;2,3-dimethylbutane;dodecyl octadecanoate is CC(C)C(C)C.CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC.N.
What is the InChIKey of azane;2,3-dimethylbutane;dodecyl octadecanoate?
The InChIKey is SMDRGMUYBIZDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O2.C6H14.H3N/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2;1-5(2)6(3)4;/h3-29H2,1-2H3;5-6H,1-4H3;1H3.
What are the key properties of azane;2,3-dimethylbutane;dodecyl octadecanoate?
azane;2,3-dimethylbutane;dodecyl octadecanoate has a molecular weight of 556.02 g/mol, XLogP of 13.17, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,3-dimethylbutane;dodecyl octadecanoate is sourced from PubChem (CID 134501385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).