benzyl 3,3-dimethylbutanoate;tert-butyl N-(3,3-dimethylbutyl)carbamate;1-(3,3-dimethylbutoxy)-4-methylbenzene;N-[4-(3,3-dimethylbutoxy)phenyl]acetamide;1-(3,3-dimethylbutyl)-2-methoxybenzene;5,5-dimethylhexoxymethylbenzene;2-(5,5-dimethylhexyl)isoindole-1,3-dione;1-(2,2-dimethylpropyl)-3,5-dimethylbenzene;3-(2,2-dimethylpropyl)-1-methylquinolin-2-one;ethyl 6,6-dimethylheptanoate;2,2,4,7,7-pentamethyloctane

C147H236N4O14 — CID 158646102

IUPACbenzyl 3,3-dimethylbutanoate;tert-butyl N-(3,3-dimethylbutyl)carbamate;1-(3,3-dimethylbutoxy)-4-methylbenzene;N-[4-(3,3-dimethylbutoxy)phenyl]acetamide;1-(3,3-dimethylbutyl)-2-methoxybenzene;5,5-dimethylhexoxymethylbenzene;2-(5,5-dimethylhexyl)isoindole-1,3-dione;1-(2,2-dimethylpropyl)-3,5-dimethylbenzene;3-(2,2-dimethylpropyl)-1-methylquinolin-2-one;ethyl 6,6-dimethylheptanoate;2,2,4,7,7-pentamethyloctane
SMILESCC(=O)Nc1ccc(OCCC(C)(C)C)cc1.CC(C)(C)CC(=O)OCc1ccccc1.CC(C)(C)CCCCN1C(=O)c2ccccc2C1=O.CC(C)(C)CCCCOCc1ccccc1.CC(C)(C)CCNC(=O)OC(C)(C)C.CC(CCC(C)(C)C)CC(C)(C)C.CCOC(=O)CCCCC(C)(C)C.COc1ccccc1CCC(C)(C)C.Cc1cc(C)cc(CC(C)(C)C)c1.Cc1ccc(OCCC(C)(C)C)cc1.Cn1c(=O)c(CC(C)(C)C)cc2ccccc21
InChIInChI=1S/C16H21NO2.C15H19NO.C15H24O.C14H21NO2.C13H18O2.2C13H20O.C13H20.C13H28.C11H23NO2.C11H22O2/c1-16(2,3)10-6-7-11-17-14(18)12-8-4-5-9-13(12)15(17)19;1-15(2,3)10-12-9-11-7-5-6-8-13(11)16(4)14(12)17;1-15(2,3)11-7-8-12-16-13-14-9-5-4-6-10-14;1-11(16)15-12-5-7-13(8-6-12)17-10-9-14(2,3)4;1-13(2,3)9-12(14)15-10-11-7-5-4-6-8-11;1-11-5-7-12(8-6-11)14-10-9-13(2,3)4;1-13(2,3)10-9-11-7-5-6-8-12(11)14-4;1-10-6-11(2)8-12(7-10)9-13(3,4)5;1-11(10-13(5,6)7)8-9-12(2,3)4;1-10(2,3)7-8-12-9(13)14-11(4,5)6;1-5-13-10(12)8-6-7-9-11(2,3)4/h4-5,8-9H,6-7,10-11H2,1-3H3;5-9H,10H2,1-4H3;4-6,9-10H,7-8,11-13H2,1-3H3;5-8H,9-10H2,1-4H3,(H,15,16);4-8H,9-10H2,1-3H3;2*5-8H,9-10H2,1-4H3;6-8H,9H2,1-5H3;11H,8-10H2,1-7H3;7-8H2,1-6H3,(H,12,13);5-9H2,1-4H3
InChIKeyIAZHNXFYSRIJLD-UHFFFAOYSA-N
MW2283.52 g/mol
LogP40.04
Rot. Bonds35

About benzyl 3,3-dimethylbutanoate;tert-butyl N-(3,3-dimethylbutyl)carbamate;1-(3,3-dimethylbutoxy)-4-methylbenzene;N-[4-(3,3-dimethylbutoxy)phenyl]acetamide;1-(3,3-dimethylbutyl)-2-methoxybenzene;5,5-dimethylhexoxymethylbenzene;2-(5,5-dimethylhexyl)isoindole-1,3-dione;1-(2,2-dimethylpropyl)-3,5-dimethylbenzene;3-(2,2-dimethylpropyl)-1-methylquinolin-2-one;ethyl 6,6-dimethylheptanoate;2,2,4,7,7-pentamethyloctane

benzyl 3,3-dimethylbutanoate;tert-butyl N-(3,3-dimethylbutyl)carbamate;1-(3,3-dimethylbutoxy)-4-methylbenzene;N-[4-(3,3-dimethylbutoxy)phenyl]acetamide;1-(3,3-dimethylbutyl)-2-methoxybenzene;5,5-dimethylhexoxymethylbenzene;2-(5,5-dimethylhexyl)isoindole-1,3-dione;1-(2,2-dimethylpropyl)-3,5-dimethylbenzene;3-(2,2-dimethylpropyl)-1-methylquinolin-2-one;ethyl 6,6-dimethylheptanoate;2,2,4,7,7-pentamethyloctane (PubChem CID 158646102) has the molecular formula C147H236N4O14 and a molecular weight of 2283.52 g/mol. Its IUPAC name is benzyl 3,3-dimethylbutanoate;tert-butyl N-(3,3-dimethylbutyl)carbamate;1-(3,3-dimethylbutoxy)-4-methylbenzene;N-[4-(3,3-dimethylbutoxy)phenyl]acetamide;1-(3,3-dimethylbutyl)-2-methoxybenzene;5,5-dimethylhexoxymethylbenzene;2-(5,5-dimethylhexyl)isoindole-1,3-dione;1-(2,2-dimethylpropyl)-3,5-dimethylbenzene;3-(2,2-dimethylpropyl)-1-methylquinolin-2-one;ethyl 6,6-dimethylheptanoate;2,2,4,7,7-pentamethyloctane.

Molecular Properties

Compound Namebenzyl 3,3-dimethylbutanoate;tert-butyl N-(3,3-dimethylbutyl)carbamate;1-(3,3-dimethylbutoxy)-4-methylbenzene;N-[4-(3,3-dimethylbutoxy)phenyl]acetamide;1-(3,3-dimethylbutyl)-2-methoxybenzene;5,5-dimethylhexoxymethylbenzene;2-(5,5-dimethylhexyl)isoindole-1,3-dione;1-(2,2-dimethylpropyl)-3,5-dimethylbenzene;3-(2,2-dimethylpropyl)-1-methylquinolin-2-one;ethyl 6,6-dimethylheptanoate;2,2,4,7,7-pentamethyloctane
PubChem CID158646102
Molecular FormulaC147H236N4O14
Molecular Weight2283.52 g/mol
Exact Mass2281.79
IUPAC Namebenzyl 3,3-dimethylbutanoate;tert-butyl N-(3,3-dimethylbutyl)carbamate;1-(3,3-dimethylbutoxy)-4-methylbenzene;N-[4-(3,3-dimethylbutoxy)phenyl]acetamide;1-(3,3-dimethylbutyl)-2-methoxybenzene;5,5-dimethylhexoxymethylbenzene;2-(5,5-dimethylhexyl)isoindole-1,3-dione;1-(2,2-dimethylpropyl)-3,5-dimethylbenzene;3-(2,2-dimethylpropyl)-1-methylquinolin-2-one;ethyl 6,6-dimethylheptanoate;2,2,4,7,7-pentamethyloctane
SMILESCC(=O)Nc1ccc(OCCC(C)(C)C)cc1.CC(C)(C)CC(=O)OCc1ccccc1.CC(C)(C)CCCCN1C(=O)c2ccccc2C1=O.CC(C)(C)CCCCOCc1ccccc1.CC(C)(C)CCNC(=O)OC(C)(C)C.CC(CCC(C)(C)C)CC(C)(C)C.CCOC(=O)CCCCC(C)(C)C.COc1ccccc1CCC(C)(C)C.Cc1cc(C)cc(CC(C)(C)C)c1.Cc1ccc(OCCC(C)(C)C)cc1.Cn1c(=O)c(CC(C)(C)C)cc2ccccc21
InChIInChI=1S/C16H21NO2.C15H19NO.C15H24O.C14H21NO2.C13H18O2.2C13H20O.C13H20.C13H28.C11H23NO2.C11H22O2/c1-16(2,3)10-6-7-11-17-14(18)12-8-4-5-9-13(12)15(17)19;1-15(2,3)10-12-9-11-7-5-6-8-13(11)16(4)14(12)17;1-15(2,3)11-7-8-12-16-13-14-9-5-4-6-10-14;1-11(16)15-12-5-7-13(8-6-12)17-10-9-14(2,3)4;1-13(2,3)9-12(14)15-10-11-7-5-4-6-8-11;1-11-5-7-12(8-6-11)14-10-9-13(2,3)4;1-13(2,3)10-9-11-7-5-6-8-12(11)14-4;1-10-6-11(2)8-12(7-10)9-13(3,4)5;1-11(10-13(5,6)7)8-9-12(2,3)4;1-10(2,3)7-8-12-9(13)14-11(4,5)6;1-5-13-10(12)8-6-7-9-11(2,3)4/h4-5,8-9H,6-7,10-11H2,1-3H3;5-9H,10H2,1-4H3;4-6,9-10H,7-8,11-13H2,1-3H3;5-8H,9-10H2,1-4H3,(H,15,16);4-8H,9-10H2,1-3H3;2*5-8H,9-10H2,1-4H3;6-8H,9H2,1-5H3;11H,8-10H2,1-7H3;7-8H2,1-6H3,(H,12,13);5-9H2,1-4H3
InChIKeyIAZHNXFYSRIJLD-UHFFFAOYSA-N
XLogP40.04
TPSA216.33 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds35
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002283.52
LogP ≤ 540.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze benzyl 3,3-dimethylbutanoate;tert-butyl N-(3,3-dimethylbutyl)carbamate;1-(3,3-dimethylbutoxy)-4-methylbenzene;N-[4-(3,3-dimethylbutoxy)phenyl]acetamide;1-(3,3-dimethylbutyl)-2-methoxybenzene;5,5-dimethylhexoxymethylbenzene;2-(5,5-dimethylhexyl)isoindole-1,3-dione;1-(2,2-dimethylpropyl)-3,5-dimethylbenzene;3-(2,2-dimethylpropyl)-1-methylquinolin-2-one;ethyl 6,6-dimethylheptanoate;2,2,4,7,7-pentamethyloctane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-dimethylbutanoate;tert-butyl N-(3,3-dimethylbutyl)carbamate;1-(3,3-dimethylbutoxy)-4-methylbenzene;N-[4-(3,3-dimethylbutoxy)phenyl]acetamide;1-(3,3-dimethylbutyl)-2-methoxybenzene;5,5-dimethylhexoxymethylbenzene;2-(5,5-dimethylhexyl)isoindole-1,3-dione;1-(2,2-dimethylpropyl)-3,5-dimethylbenzene;3-(2,2-dimethylpropyl)-1-methylquinolin-2-one;ethyl 6,6-dimethylheptanoate;2,2,4,7,7-pentamethyloctane?
The IUPAC name of benzyl 3,3-dimethylbutanoate;tert-butyl N-(3,3-dimethylbutyl)carbamate;1-(3,3-dimethylbutoxy)-4-methylbenzene;N-[4-(3,3-dimethylbutoxy)phenyl]acetamide;1-(3,3-dimethylbutyl)-2-methoxybenzene;5,5-dimethylhexoxymethylbenzene;2-(5,5-dimethylhexyl)isoindole-1,3-dione;1-(2,2-dimethylpropyl)-3,5-dimethylbenzene;3-(2,2-dimethylpropyl)-1-methylquinolin-2-one;ethyl 6,6-dimethylheptanoate;2,2,4,7,7-pentamethyloctane (CID 158646102) is benzyl 3,3-dimethylbutanoate;tert-butyl N-(3,3-dimethylbutyl)carbamate;1-(3,3-dimethylbutoxy)-4-methylbenzene;N-[4-(3,3-dimethylbutoxy)phenyl]acetamide;1-(3,3-dimethylbutyl)-2-methoxybenzene;5,5-dimethylhexoxymethylbenzene;2-(5,5-dimethylhexyl)isoindole-1,3-dione;1-(2,2-dimethylpropyl)-3,5-dimethylbenzene;3-(2,2-dimethylpropyl)-1-methylquinolin-2-one;ethyl 6,6-dimethylheptanoate;2,2,4,7,7-pentamethyloctane.
What is the SMILES notation for benzyl 3,3-dimethylbutanoate;tert-butyl N-(3,3-dimethylbutyl)carbamate;1-(3,3-dimethylbutoxy)-4-methylbenzene;N-[4-(3,3-dimethylbutoxy)phenyl]acetamide;1-(3,3-dimethylbutyl)-2-methoxybenzene;5,5-dimethylhexoxymethylbenzene;2-(5,5-dimethylhexyl)isoindole-1,3-dione;1-(2,2-dimethylpropyl)-3,5-dimethylbenzene;3-(2,2-dimethylpropyl)-1-methylquinolin-2-one;ethyl 6,6-dimethylheptanoate;2,2,4,7,7-pentamethyloctane?
The canonical SMILES for benzyl 3,3-dimethylbutanoate;tert-butyl N-(3,3-dimethylbutyl)carbamate;1-(3,3-dimethylbutoxy)-4-methylbenzene;N-[4-(3,3-dimethylbutoxy)phenyl]acetamide;1-(3,3-dimethylbutyl)-2-methoxybenzene;5,5-dimethylhexoxymethylbenzene;2-(5,5-dimethylhexyl)isoindole-1,3-dione;1-(2,2-dimethylpropyl)-3,5-dimethylbenzene;3-(2,2-dimethylpropyl)-1-methylquinolin-2-one;ethyl 6,6-dimethylheptanoate;2,2,4,7,7-pentamethyloctane is CC(=O)Nc1ccc(OCCC(C)(C)C)cc1.CC(C)(C)CC(=O)OCc1ccccc1.CC(C)(C)CCCCN1C(=O)c2ccccc2C1=O.CC(C)(C)CCCCOCc1ccccc1.CC(C)(C)CCNC(=O)OC(C)(C)C.CC(CCC(C)(C)C)CC(C)(C)C.CCOC(=O)CCCCC(C)(C)C.COc1ccccc1CCC(C)(C)C.Cc1cc(C)cc(CC(C)(C)C)c1.Cc1ccc(OCCC(C)(C)C)cc1.Cn1c(=O)c(CC(C)(C)C)cc2ccccc21.
What is the InChIKey of benzyl 3,3-dimethylbutanoate;tert-butyl N-(3,3-dimethylbutyl)carbamate;1-(3,3-dimethylbutoxy)-4-methylbenzene;N-[4-(3,3-dimethylbutoxy)phenyl]acetamide;1-(3,3-dimethylbutyl)-2-methoxybenzene;5,5-dimethylhexoxymethylbenzene;2-(5,5-dimethylhexyl)isoindole-1,3-dione;1-(2,2-dimethylpropyl)-3,5-dimethylbenzene;3-(2,2-dimethylpropyl)-1-methylquinolin-2-one;ethyl 6,6-dimethylheptanoate;2,2,4,7,7-pentamethyloctane?
The InChIKey is IAZHNXFYSRIJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2.C15H19NO.C15H24O.C14H21NO2.C13H18O2.2C13H20O.C13H20.C13H28.C11H23NO2.C11H22O2/c1-16(2,3)10-6-7-11-17-14(18)12-8-4-5-9-13(12)15(17)19;1-15(2,3)10-12-9-11-7-5-6-8-13(11)16(4)14(12)17;1-15(2,3)11-7-8-12-16-13-14-9-5-4-6-10-14;1-11(16)15-12-5-7-13(8-6-12)17-10-9-14(2,3)4;1-13(2,3)9-12(14)15-10-11-7-5-4-6-8-11;1-11-5-7-12(8-6-11)14-10-9-13(2,3)4;1-13(2,3)10-9-11-7-5-6-8-12(11)14-4;1-10-6-11(2)8-12(7-10)9-13(3,4)5;1-11(10-13(5,6)7)8-9-12(2,3)4;1-10(2,3)7-8-12-9(13)14-11(4,5)6;1-5-13-10(12)8-6-7-9-11(2,3)4/h4-5,8-9H,6-7,10-11H2,1-3H3;5-9H,10H2,1-4H3;4-6,9-10H,7-8,11-13H2,1-3H3;5-8H,9-10H2,1-4H3,(H,15,16);4-8H,9-10H2,1-3H3;2*5-8H,9-10H2,1-4H3;6-8H,9H2,1-5H3;11H,8-10H2,1-7H3;7-8H2,1-6H3,(H,12,13);5-9H2,1-4H3.
What are the key properties of benzyl 3,3-dimethylbutanoate;tert-butyl N-(3,3-dimethylbutyl)carbamate;1-(3,3-dimethylbutoxy)-4-methylbenzene;N-[4-(3,3-dimethylbutoxy)phenyl]acetamide;1-(3,3-dimethylbutyl)-2-methoxybenzene;5,5-dimethylhexoxymethylbenzene;2-(5,5-dimethylhexyl)isoindole-1,3-dione;1-(2,2-dimethylpropyl)-3,5-dimethylbenzene;3-(2,2-dimethylpropyl)-1-methylquinolin-2-one;ethyl 6,6-dimethylheptanoate;2,2,4,7,7-pentamethyloctane?
benzyl 3,3-dimethylbutanoate;tert-butyl N-(3,3-dimethylbutyl)carbamate;1-(3,3-dimethylbutoxy)-4-methylbenzene;N-[4-(3,3-dimethylbutoxy)phenyl]acetamide;1-(3,3-dimethylbutyl)-2-methoxybenzene;5,5-dimethylhexoxymethylbenzene;2-(5,5-dimethylhexyl)isoindole-1,3-dione;1-(2,2-dimethylpropyl)-3,5-dimethylbenzene;3-(2,2-dimethylpropyl)-1-methylquinolin-2-one;ethyl 6,6-dimethylheptanoate;2,2,4,7,7-pentamethyloctane has a molecular weight of 2283.52 g/mol, XLogP of 40.04, 35 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-dimethylbutanoate;tert-butyl N-(3,3-dimethylbutyl)carbamate;1-(3,3-dimethylbutoxy)-4-methylbenzene;N-[4-(3,3-dimethylbutoxy)phenyl]acetamide;1-(3,3-dimethylbutyl)-2-methoxybenzene;5,5-dimethylhexoxymethylbenzene;2-(5,5-dimethylhexyl)isoindole-1,3-dione;1-(2,2-dimethylpropyl)-3,5-dimethylbenzene;3-(2,2-dimethylpropyl)-1-methylquinolin-2-one;ethyl 6,6-dimethylheptanoate;2,2,4,7,7-pentamethyloctane is sourced from PubChem (CID 158646102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).