butan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide

C110H221N7O21 — CID 159185914

IUPACbutan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide
SMILESCCC(C)(C)C(=O)OCCOC.CCC(C)C(=O)NCCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(N)=O.CCC(C)c1ccccc1.CCCCC(CC)COC(=O)C(C)CC.CCCCCCOC(=O)C(C)CC.CCCCOC(=O)C(C)CC.CCOC(=O)C(C)CC
InChIInChI=1S/C13H26O2.C11H22O2.C10H22N2O.C10H14.4C9H19NO2.C9H18O3.C9H18O2.C7H14O2.C5H11NO/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;1-4-6-7-8-9-13-11(12)10(3)5-2;1-5-9(2)10(13)11-7-6-8-12(3)4;1-3-9(2)10-7-5-4-6-8-10;4*1-5-8(2)9(11)12-7-6-10(3)4;1-5-9(2,3)8(10)12-7-6-11-4;1-4-6-7-11-9(10)8(3)5-2;1-4-6(3)7(8)9-5-2;1-3-4(2)5(6)7/h11-12H,5-10H2,1-4H3;10H,4-9H2,1-3H3;9H,5-8H2,1-4H3,(H,11,13);4-9H,3H2,1-2H3;4*8H,5-7H2,1-4H3;5-7H2,1-4H3;8H,4-7H2,1-3H3;6H,4-5H2,1-3H3;4H,3H2,1-2H3,(H2,6,7)
InChIKeyKNMFOFFLYKHYTH-UHFFFAOYSA-N
MW1978.01 g/mol
LogP21.90
Rot. Bonds58

About butan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide

butan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide (PubChem CID 159185914) has the molecular formula C110H221N7O21 and a molecular weight of 1978.01 g/mol. Its IUPAC name is butan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide.

Molecular Properties

Compound Namebutan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide
PubChem CID159185914
Molecular FormulaC110H221N7O21
Molecular Weight1978.01 g/mol
Exact Mass1976.64
IUPAC Namebutan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide
SMILESCCC(C)(C)C(=O)OCCOC.CCC(C)C(=O)NCCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(N)=O.CCC(C)c1ccccc1.CCCCC(CC)COC(=O)C(C)CC.CCCCCCOC(=O)C(C)CC.CCCCOC(=O)C(C)CC.CCOC(=O)C(C)CC
InChIInChI=1S/C13H26O2.C11H22O2.C10H22N2O.C10H14.4C9H19NO2.C9H18O3.C9H18O2.C7H14O2.C5H11NO/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;1-4-6-7-8-9-13-11(12)10(3)5-2;1-5-9(2)10(13)11-7-6-8-12(3)4;1-3-9(2)10-7-5-4-6-8-10;4*1-5-8(2)9(11)12-7-6-10(3)4;1-5-9(2,3)8(10)12-7-6-11-4;1-4-6-7-11-9(10)8(3)5-2;1-4-6(3)7(8)9-5-2;1-3-4(2)5(6)7/h11-12H,5-10H2,1-4H3;10H,4-9H2,1-3H3;9H,5-8H2,1-4H3,(H,11,13);4-9H,3H2,1-2H3;4*8H,5-7H2,1-4H3;5-7H2,1-4H3;8H,4-7H2,1-3H3;6H,4-5H2,1-3H3;4H,3H2,1-2H3,(H2,6,7)
InChIKeyKNMFOFFLYKHYTH-UHFFFAOYSA-N
XLogP21.90
TPSA334.32 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds58
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001978.01
LogP ≤ 521.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze butan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide?
The IUPAC name of butan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide (CID 159185914) is butan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide.
What is the SMILES notation for butan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide?
The canonical SMILES for butan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide is CCC(C)(C)C(=O)OCCOC.CCC(C)C(=O)NCCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(=O)OCCN(C)C.CCC(C)C(N)=O.CCC(C)c1ccccc1.CCCCC(CC)COC(=O)C(C)CC.CCCCCCOC(=O)C(C)CC.CCCCOC(=O)C(C)CC.CCOC(=O)C(C)CC.
What is the InChIKey of butan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide?
The InChIKey is KNMFOFFLYKHYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2.C11H22O2.C10H22N2O.C10H14.4C9H19NO2.C9H18O3.C9H18O2.C7H14O2.C5H11NO/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;1-4-6-7-8-9-13-11(12)10(3)5-2;1-5-9(2)10(13)11-7-6-8-12(3)4;1-3-9(2)10-7-5-4-6-8-10;4*1-5-8(2)9(11)12-7-6-10(3)4;1-5-9(2,3)8(10)12-7-6-11-4;1-4-6-7-11-9(10)8(3)5-2;1-4-6(3)7(8)9-5-2;1-3-4(2)5(6)7/h11-12H,5-10H2,1-4H3;10H,4-9H2,1-3H3;9H,5-8H2,1-4H3,(H,11,13);4-9H,3H2,1-2H3;4*8H,5-7H2,1-4H3;5-7H2,1-4H3;8H,4-7H2,1-3H3;6H,4-5H2,1-3H3;4H,3H2,1-2H3,(H2,6,7).
What are the key properties of butan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide?
butan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide has a molecular weight of 1978.01 g/mol, XLogP of 21.90, 58 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide is sourced from PubChem (CID 159185914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).