2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate

C32H63NO4 — CID 169320573

IUPAC2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate
SMILESCCCCCCCCCCCCCCC(C)C(=O)OCC(CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C32H63NO4/c1-6-8-10-12-13-14-15-16-17-18-20-21-24-29(3)32(35)36-28-30(25-22-19-11-9-7-2)37-31(34)26-23-27-33(4)5/h29-30H,6-28H2,1-5H3
InChIKeyQPLSISVOFIUIRW-UHFFFAOYSA-N
MW525.86 g/mol
LogP8.87
Rot. Bonds27

About 2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate

2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate (PubChem CID 169320573) has the molecular formula C32H63NO4 and a molecular weight of 525.86 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate.

Molecular Properties

Compound Name2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate
PubChem CID169320573
Molecular FormulaC32H63NO4
Molecular Weight525.86 g/mol
Exact Mass525.48
IUPAC Name2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate
SMILESCCCCCCCCCCCCCCC(C)C(=O)OCC(CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C32H63NO4/c1-6-8-10-12-13-14-15-16-17-18-20-21-24-29(3)32(35)36-28-30(25-22-19-11-9-7-2)37-31(34)26-23-27-33(4)5/h29-30H,6-28H2,1-5H3
InChIKeyQPLSISVOFIUIRW-UHFFFAOYSA-N
XLogP8.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.86
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate
CID 169320422
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-octyldecanoate
CID 169320474
2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate
CID 169320651
2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate
CID 169320472
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate
CID 169320589
2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate
CID 169320626
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
CID 169320499
[4-methyl-2-[4-[methyl-[4-[4-methyl-1-(2-methyloctanoyloxy)decan-2-yl]oxy-4-oxobutyl]amino]butanoyloxy]decyl] 2-methyloctanoate
CID 172587530
2-[6-(dimethylamino)hexanoyloxy]hexadecyl 3-pentyloctanoate
CID 169320446

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate?
The IUPAC name of 2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate (CID 169320573) is 2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate.
What is the SMILES notation for 2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate?
The canonical SMILES for 2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate is CCCCCCCCCCCCCCC(C)C(=O)OCC(CCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate?
The InChIKey is QPLSISVOFIUIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63NO4/c1-6-8-10-12-13-14-15-16-17-18-20-21-24-29(3)32(35)36-28-30(25-22-19-11-9-7-2)37-31(34)26-23-27-33(4)5/h29-30H,6-28H2,1-5H3.
What are the key properties of 2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate?
2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate has a molecular weight of 525.86 g/mol, XLogP of 8.87, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate is sourced from PubChem (CID 169320573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).