bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate

C57H111NO6 — CID 169321460

IUPACbis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
SMILESCCCCCCCC(CCCCCCC)COC(=O)C(C)(C)CCCCCC(CCCCCC(C)(C)C(=O)OCC(CCCCCCC)CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C57H111NO6/c1-11-15-19-23-29-38-50(39-30-24-20-16-12-2)48-62-54(60)56(5,6)45-35-27-33-42-52(64-53(59)44-37-47-58(9)10)43-34-28-36-46-57(7,8)55(61)63-49-51(40-31-25-21-17-13-3)41-32-26-22-18-14-4/h50-52H,11-49H2,1-10H3
InChIKeyMTVKZPRAYPDARI-UHFFFAOYSA-N
MW906.52 g/mol
LogP16.95
Rot. Bonds47

About bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate

bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate (PubChem CID 169321460) has the molecular formula C57H111NO6 and a molecular weight of 906.52 g/mol. Its IUPAC name is bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate.

Molecular Properties

Compound Namebis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
PubChem CID169321460
Molecular FormulaC57H111NO6
Molecular Weight906.52 g/mol
Exact Mass905.84
IUPAC Namebis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
SMILESCCCCCCCC(CCCCCCC)COC(=O)C(C)(C)CCCCCC(CCCCCC(C)(C)C(=O)OCC(CCCCCCC)CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C57H111NO6/c1-11-15-19-23-29-38-50(39-30-24-20-16-12-2)48-62-54(60)56(5,6)45-35-27-33-42-52(64-53(59)44-37-47-58(9)10)43-34-28-36-46-57(7,8)55(61)63-49-51(40-31-25-21-17-13-3)41-32-26-22-18-14-4/h50-52H,11-49H2,1-10H3
InChIKeyMTVKZPRAYPDARI-UHFFFAOYSA-N
XLogP16.95
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.52
LogP ≤ 516.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321401
1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate
CID 170362259
15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate
CID 176756095
2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate
CID 176756084
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321357
dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321424
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799

Frequently Asked Questions

What is the IUPAC name of bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate?
The IUPAC name of bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate (CID 169321460) is bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate.
What is the SMILES notation for bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate?
The canonical SMILES for bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate is CCCCCCCC(CCCCCCC)COC(=O)C(C)(C)CCCCCC(CCCCCC(C)(C)C(=O)OCC(CCCCCCC)CCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate?
The InChIKey is MTVKZPRAYPDARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H111NO6/c1-11-15-19-23-29-38-50(39-30-24-20-16-12-2)48-62-54(60)56(5,6)45-35-27-33-42-52(64-53(59)44-37-47-58(9)10)43-34-28-36-46-57(7,8)55(61)63-49-51(40-31-25-21-17-13-3)41-32-26-22-18-14-4/h50-52H,11-49H2,1-10H3.
What are the key properties of bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate?
bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate has a molecular weight of 906.52 g/mol, XLogP of 16.95, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate is sourced from PubChem (CID 169321460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).