15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate

C46H89NO6 — CID 176756095

IUPAC15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate
SMILESCCCCCCCCCOC(=O)CCCCCCC(CCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C46H89NO6/c1-8-11-14-15-16-19-27-39-51-43(48)35-25-18-17-23-33-42(53-44(49)36-28-38-47(6)7)34-24-20-26-37-46(4,5)45(50)52-40-29-32-41(30-21-12-9-2)31-22-13-10-3/h41-42H,8-40H2,1-7H3
InChIKeySZLGBVCEOFPEJU-UHFFFAOYSA-N
MW752.22 g/mol
LogP12.95
Rot. Bonds39

About 15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate

15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate (PubChem CID 176756095) has the molecular formula C46H89NO6 and a molecular weight of 752.22 g/mol. Its IUPAC name is 15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate.

Molecular Properties

Compound Name15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate
PubChem CID176756095
Molecular FormulaC46H89NO6
Molecular Weight752.22 g/mol
Exact Mass751.67
IUPAC Name15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate
SMILESCCCCCCCCCOC(=O)CCCCCCC(CCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C46H89NO6/c1-8-11-14-15-16-19-27-39-51-43(48)35-25-18-17-23-33-42(53-44(49)36-28-38-47(6)7)34-24-20-26-37-46(4,5)45(50)52-40-29-32-41(30-21-12-9-2)31-22-13-10-3/h41-42H,8-40H2,1-7H3
InChIKeySZLGBVCEOFPEJU-UHFFFAOYSA-N
XLogP12.95
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.22
LogP ≤ 512.95
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
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
bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321460
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
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate
CID 170362259
1-O-nonyl 15-O-(4-pentylnonyl) 8-hydroxy-2,2-dimethylpentadecanedioate
CID 176756129
1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 176573306
dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate
CID 169321287
3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 171659227

Frequently Asked Questions

What is the IUPAC name of 15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate?
The IUPAC name of 15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate (CID 176756095) is 15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate.
What is the SMILES notation for 15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate?
The canonical SMILES for 15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate is CCCCCCCCCOC(=O)CCCCCCC(CCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate?
The InChIKey is SZLGBVCEOFPEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H89NO6/c1-8-11-14-15-16-19-27-39-51-43(48)35-25-18-17-23-33-42(53-44(49)36-28-38-47(6)7)34-24-20-26-37-46(4,5)45(50)52-40-29-32-41(30-21-12-9-2)31-22-13-10-3/h41-42H,8-40H2,1-7H3.
What are the key properties of 15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate?
15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate has a molecular weight of 752.22 g/mol, XLogP of 12.95, 39 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate is sourced from PubChem (CID 176756095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).