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

C53H103NO6 — CID 169321401

IUPACbis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
SMILESCCCCCC(CCCCC)CCCOC(=O)C(C)(C)CCCCCC(CCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C53H103NO6/c1-11-15-21-32-46(33-22-16-12-2)36-30-44-58-50(56)52(5,6)41-27-19-25-38-48(60-49(55)40-29-43-54(9)10)39-26-20-28-42-53(7,8)51(57)59-45-31-37-47(34-23-17-13-3)35-24-18-14-4/h46-48H,11-45H2,1-10H3
InChIKeyYGFDRZDWMOEHGM-UHFFFAOYSA-N
MW850.41 g/mol
LogP15.39
Rot. Bonds43

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

bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate (PubChem CID 169321401) has the molecular formula C53H103NO6 and a molecular weight of 850.41 g/mol. Its IUPAC name is bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate.

Molecular Properties

Compound Namebis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
PubChem CID169321401
Molecular FormulaC53H103NO6
Molecular Weight850.41 g/mol
Exact Mass849.78
IUPAC Namebis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
SMILESCCCCCC(CCCCC)CCCOC(=O)C(C)(C)CCCCCC(CCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C53H103NO6/c1-11-15-21-32-46(33-22-16-12-2)36-30-44-58-50(56)52(5,6)41-27-19-25-38-48(60-49(55)40-29-43-54(9)10)39-26-20-28-42-53(7,8)51(57)59-45-31-37-47(34-23-17-13-3)35-24-18-14-4/h46-48H,11-45H2,1-10H3
InChIKeyYGFDRZDWMOEHGM-UHFFFAOYSA-N
XLogP15.39
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.41
LogP ≤ 515.39
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

15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate
CID 176756095
bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321460
didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321357
dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321424
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate
CID 170362259
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate
CID 169321287
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 123521864
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902

Frequently Asked Questions

What is the IUPAC name of bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate?
The IUPAC name of bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate (CID 169321401) is bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate.
What is the SMILES notation for bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate?
The canonical SMILES for bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate is CCCCCC(CCCCC)CCCOC(=O)C(C)(C)CCCCCC(CCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate?
The InChIKey is YGFDRZDWMOEHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H103NO6/c1-11-15-21-32-46(33-22-16-12-2)36-30-44-58-50(56)52(5,6)41-27-19-25-38-48(60-49(55)40-29-43-54(9)10)39-26-20-28-42-53(7,8)51(57)59-45-31-37-47(34-23-17-13-3)35-24-18-14-4/h46-48H,11-45H2,1-10H3.
What are the key properties of bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate?
bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate has a molecular weight of 850.41 g/mol, XLogP of 15.39, 43 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate is sourced from PubChem (CID 169321401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).