dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate

C43H83NO6 — CID 169321287

IUPACdinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate
SMILESCCCCCCCCCOC(=O)CC(C)(C)CCCCC(CCCCC(C)(C)CC(=O)OCCCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C43H83NO6/c1-9-11-13-15-17-19-25-34-48-40(46)36-42(3,4)31-23-21-28-38(50-39(45)30-27-33-44(7)8)29-22-24-32-43(5,6)37-41(47)49-35-26-20-18-16-14-12-10-2/h38H,9-37H2,1-8H3
InChIKeyMIGCSZWDTWCNMA-UHFFFAOYSA-N
MW710.14 g/mol
LogP11.78
Rot. Bonds35

About dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate

dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate (PubChem CID 169321287) has the molecular formula C43H83NO6 and a molecular weight of 710.14 g/mol. Its IUPAC name is dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate.

Molecular Properties

Compound Namedinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate
PubChem CID169321287
Molecular FormulaC43H83NO6
Molecular Weight710.14 g/mol
Exact Mass709.62
IUPAC Namedinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate
SMILESCCCCCCCCCOC(=O)CC(C)(C)CCCCC(CCCCC(C)(C)CC(=O)OCCCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C43H83NO6/c1-9-11-13-15-17-19-25-34-48-40(46)36-42(3,4)31-23-21-28-38(50-39(45)30-27-33-44(7)8)29-22-24-32-43(5,6)37-41(47)49-35-26-20-18-16-14-12-10-2/h38H,9-37H2,1-8H3
InChIKeyMIGCSZWDTWCNMA-UHFFFAOYSA-N
XLogP11.78
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.14
LogP ≤ 511.78
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

dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate
CID 176756095
14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid
CID 176756142
heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-3,3-dimethyloctanoate
CID 176602620
dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321424
didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321357
bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321401
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate
CID 176756084

Frequently Asked Questions

What is the IUPAC name of dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate?
The IUPAC name of dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate (CID 169321287) is dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate.
What is the SMILES notation for dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate?
The canonical SMILES for dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate is CCCCCCCCCOC(=O)CC(C)(C)CCCCC(CCCCC(C)(C)CC(=O)OCCCCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate?
The InChIKey is MIGCSZWDTWCNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H83NO6/c1-9-11-13-15-17-19-25-34-48-40(46)36-42(3,4)31-23-21-28-38(50-39(45)30-27-33-44(7)8)29-22-24-32-43(5,6)37-41(47)49-35-26-20-18-16-14-12-10-2/h38H,9-37H2,1-8H3.
What are the key properties of dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate?
dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate has a molecular weight of 710.14 g/mol, XLogP of 11.78, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate is sourced from PubChem (CID 169321287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).