4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate

C226H420O20 — CID 159250960

IUPAC4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate
SMILESCC(C)CCCC(C)CCCC(C)CC(=O)OCCCCOC(=O)CC(C)CCCC(C)CCCC(C)C.CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OCCCCOC(=O)CC(C)CCCC(C)C.CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)Oc1ccccc1.CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)Oc1ccccc1.CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)Oc1ccccc1OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.CCCCCCCC/C=C/CCCCCCCCOC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.CCOC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C46H82O4.C38H74O2.2C34H66O4.2C26H44O2.C22H44O2/c1-35(2)19-13-21-37(5)23-15-25-39(7)27-17-29-41(9)33-45(47)49-43-31-11-12-32-44(43)50-46(48)34-42(10)30-18-28-40(8)26-16-24-38(6)22-14-20-36(3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32-40-38(39)33-37(6)31-25-30-36(5)29-24-28-35(4)27-23-26-34(2)3;1-27(2)15-11-17-29(5)18-13-19-30(6)20-14-22-32(8)26-34(36)38-24-10-9-23-37-33(35)25-31(7)21-12-16-28(3)4;1-27(2)15-11-17-29(5)19-13-21-31(7)25-33(35)37-23-9-10-24-38-34(36)26-32(8)22-14-20-30(6)18-12-16-28(3)4;2*1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-17-24(5)20-26(27)28-25-18-7-6-8-19-25;1-7-24-22(23)17-21(6)16-10-15-20(5)14-9-13-19(4)12-8-11-18(2)3/h11-12,31-32,35-42H,13-30,33-34H2,1-10H3;14-15,34-37H,7-13,16-33H2,1-6H3;2*27-32H,9-26H2,1-8H3;2*6-8,18-19,21-24H,9-17,20H2,1-5H3;18-21H,7-17H2,1-6H3/b;15-14+;;;;;
InChIKeyKVHFXBJQEOYTEU-UUXWYZEUSA-N
MW3457.83 g/mol
LogP70.93
Rot. Bonds155

About 4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate

4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate (PubChem CID 159250960) has the molecular formula C226H420O20 and a molecular weight of 3457.83 g/mol. Its IUPAC name is 4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate.

Molecular Properties

Compound Name4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate
PubChem CID159250960
Molecular FormulaC226H420O20
Molecular Weight3457.83 g/mol
Exact Mass3455.18
IUPAC Name4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate
SMILESCC(C)CCCC(C)CCCC(C)CC(=O)OCCCCOC(=O)CC(C)CCCC(C)CCCC(C)C.CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OCCCCOC(=O)CC(C)CCCC(C)C.CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)Oc1ccccc1.CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)Oc1ccccc1.CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)Oc1ccccc1OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.CCCCCCCC/C=C/CCCCCCCCOC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.CCOC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C46H82O4.C38H74O2.2C34H66O4.2C26H44O2.C22H44O2/c1-35(2)19-13-21-37(5)23-15-25-39(7)27-17-29-41(9)33-45(47)49-43-31-11-12-32-44(43)50-46(48)34-42(10)30-18-28-40(8)26-16-24-38(6)22-14-20-36(3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32-40-38(39)33-37(6)31-25-30-36(5)29-24-28-35(4)27-23-26-34(2)3;1-27(2)15-11-17-29(5)18-13-19-30(6)20-14-22-32(8)26-34(36)38-24-10-9-23-37-33(35)25-31(7)21-12-16-28(3)4;1-27(2)15-11-17-29(5)19-13-21-31(7)25-33(35)37-23-9-10-24-38-34(36)26-32(8)22-14-20-30(6)18-12-16-28(3)4;2*1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-17-24(5)20-26(27)28-25-18-7-6-8-19-25;1-7-24-22(23)17-21(6)16-10-15-20(5)14-9-13-19(4)12-8-11-18(2)3/h11-12,31-32,35-42H,13-30,33-34H2,1-10H3;14-15,34-37H,7-13,16-33H2,1-6H3;2*27-32H,9-26H2,1-8H3;2*6-8,18-19,21-24H,9-17,20H2,1-5H3;18-21H,7-17H2,1-6H3/b;15-14+;;;;;
InChIKeyKVHFXBJQEOYTEU-UUXWYZEUSA-N
XLogP70.93
TPSA263.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds155
Heavy Atoms246
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003457.83
LogP ≤ 570.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 3-methylundecanoate
CID 175110466
diphenyl 2-dodec-1-enylbutanedioate;mercury
CID 174604431
2-phenoxyethyl 3,7-dimethyloctanoate
CID 59236958
3,7,11-trimethyldodecyl (E)-octadec-9-enoate
CID 166045700
phenyl heptadec-3-enoate
CID 54292851
34-methylpentatriacontyl docos-13-enoate
CID 166098371
32-methyltritriacontyl (Z)-octadec-9-enoate
CID 170564115
6-methylheptyl (Z)-hexadec-9-enoate
CID 141240079
33-methyltetratriacontyl tetracos-15-enoate
CID 166097594
32-methyltritriacontyl icos-11-enoate
CID 170564105
35-methylhexatriacontyl icos-13-enoate
CID 170564229
38-methylnonatriacontyl icos-13-enoate
CID 170564197

Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate?
The IUPAC name of 4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate (CID 159250960) is 4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate.
What is the SMILES notation for 4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate?
The canonical SMILES for 4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate is CC(C)CCCC(C)CCCC(C)CC(=O)OCCCCOC(=O)CC(C)CCCC(C)CCCC(C)C.CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OCCCCOC(=O)CC(C)CCCC(C)C.CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)Oc1ccccc1.CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)Oc1ccccc1.CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)Oc1ccccc1OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.CCCCCCCC/C=C/CCCCCCCCOC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.CCOC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate?
The InChIKey is KVHFXBJQEOYTEU-UUXWYZEUSA-N. The full InChI is InChI=1S/C46H82O4.C38H74O2.2C34H66O4.2C26H44O2.C22H44O2/c1-35(2)19-13-21-37(5)23-15-25-39(7)27-17-29-41(9)33-45(47)49-43-31-11-12-32-44(43)50-46(48)34-42(10)30-18-28-40(8)26-16-24-38(6)22-14-20-36(3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32-40-38(39)33-37(6)31-25-30-36(5)29-24-28-35(4)27-23-26-34(2)3;1-27(2)15-11-17-29(5)18-13-19-30(6)20-14-22-32(8)26-34(36)38-24-10-9-23-37-33(35)25-31(7)21-12-16-28(3)4;1-27(2)15-11-17-29(5)19-13-21-31(7)25-33(35)37-23-9-10-24-38-34(36)26-32(8)22-14-20-30(6)18-12-16-28(3)4;2*1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-17-24(5)20-26(27)28-25-18-7-6-8-19-25;1-7-24-22(23)17-21(6)16-10-15-20(5)14-9-13-19(4)12-8-11-18(2)3/h11-12,31-32,35-42H,13-30,33-34H2,1-10H3;14-15,34-37H,7-13,16-33H2,1-6H3;2*27-32H,9-26H2,1-8H3;2*6-8,18-19,21-24H,9-17,20H2,1-5H3;18-21H,7-17H2,1-6H3/b;15-14+;;;;;.
What are the key properties of 4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate?
4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate has a molecular weight of 3457.83 g/mol, XLogP of 70.93, 155 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate is sourced from PubChem (CID 159250960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).