2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate

C37H73NO4 — CID 169320422

IUPAC2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate
SMILESCCCCCCCCCCCCCC(COC(=O)C(CCCCCCC)CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C37H73NO4/c1-6-9-12-15-16-17-18-19-20-23-26-30-35(42-36(39)31-27-32-38(4)5)33-41-37(40)34(28-24-21-13-10-7-2)29-25-22-14-11-8-3/h34-35H,6-33H2,1-5H3
InChIKeyURIXNPKDYVSIOU-UHFFFAOYSA-N
MW595.99 g/mol
LogP10.82
Rot. Bonds32

About 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate

2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate (PubChem CID 169320422) has the molecular formula C37H73NO4 and a molecular weight of 595.99 g/mol. Its IUPAC name is 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate.

Molecular Properties

Compound Name2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate
PubChem CID169320422
Molecular FormulaC37H73NO4
Molecular Weight595.99 g/mol
Exact Mass595.55
IUPAC Name2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate
SMILESCCCCCCCCCCCCCC(COC(=O)C(CCCCCCC)CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C37H73NO4/c1-6-9-12-15-16-17-18-19-20-23-26-30-35(42-36(39)31-27-32-38(4)5)33-41-37(40)34(28-24-21-13-10-7-2)29-25-22-14-11-8-3/h34-35H,6-33H2,1-5H3
InChIKeyURIXNPKDYVSIOU-UHFFFAOYSA-N
XLogP10.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.99
LogP ≤ 510.82
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-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-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
CID 169320499
2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate
CID 169320573
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate
CID 169320643
2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate
CID 170053559
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate?
The IUPAC name of 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate (CID 169320422) is 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate.
What is the SMILES notation for 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate?
The canonical SMILES for 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate is CCCCCCCCCCCCCC(COC(=O)C(CCCCCCC)CCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate?
The InChIKey is URIXNPKDYVSIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73NO4/c1-6-9-12-15-16-17-18-19-20-23-26-30-35(42-36(39)31-27-32-38(4)5)33-41-37(40)34(28-24-21-13-10-7-2)29-25-22-14-11-8-3/h34-35H,6-33H2,1-5H3.
What are the key properties of 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate?
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate has a molecular weight of 595.99 g/mol, XLogP of 10.82, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate is sourced from PubChem (CID 169320422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).