butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)

C95H168O25 — CID 158943986

IUPACbutan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.C=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.C=C(C)C(=O)OCCOC(=O)C(C)(C)CC.C=C(C)C(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCOC.CCC(C)c1ccccc1.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C14H28O2.2C13H22O5.2C12H20O4.C12H24O2.C10H14.C9H18O3/c1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;2*1-6-13(4,5)12(16)18-8-10(14)7-17-11(15)9(2)3;2*1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-5-7-8-9-10-14-11(13)12(3,4)6-2;1-3-9(2)10-7-5-4-6-8-10;1-5-9(2,3)8(10)12-7-6-11-4/h12H,6-11H2,1-5H3;2*10,14H,2,6-8H2,1,3-5H3;2*2,6-8H2,1,3-5H3;5-10H2,1-4H3;4-9H,3H2,1-2H3;5-7H2,1-4H3
InChIKeyJKPDYKQLMUFBSQ-UHFFFAOYSA-N
MW1710.36 g/mol
LogP19.60
Rot. Bonds48

About butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)

butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate) (PubChem CID 158943986) has the molecular formula C95H168O25 and a molecular weight of 1710.36 g/mol. Its IUPAC name is butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate).

Molecular Properties

Compound Namebutan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)
PubChem CID158943986
Molecular FormulaC95H168O25
Molecular Weight1710.36 g/mol
Exact Mass1709.19
IUPAC Namebutan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.C=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.C=C(C)C(=O)OCCOC(=O)C(C)(C)CC.C=C(C)C(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCOC.CCC(C)c1ccccc1.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C14H28O2.2C13H22O5.2C12H20O4.C12H24O2.C10H14.C9H18O3/c1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;2*1-6-13(4,5)12(16)18-8-10(14)7-17-11(15)9(2)3;2*1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-5-7-8-9-10-14-11(13)12(3,4)6-2;1-3-9(2)10-7-5-4-6-8-10;1-5-9(2,3)8(10)12-7-6-11-4/h12H,6-11H2,1-5H3;2*10,14H,2,6-8H2,1,3-5H3;2*2,6-8H2,1,3-5H3;5-10H2,1-4H3;4-9H,3H2,1-2H3;5-7H2,1-4H3
InChIKeyJKPDYKQLMUFBSQ-UHFFFAOYSA-N
XLogP19.60
TPSA338.99 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds48
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001710.36
LogP ≤ 519.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate) with MolForge

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Related Compounds

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
butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate
CID 158088713
dodecyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;2-methylpropyl 2-methylprop-2-enoate
CID 174792834
butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
CID 157231105
sodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate
CID 163990890
2,2-dimethylbutanamide;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methyl-N-[(2-methylbutanoylamino)methyl]butanamide
CID 158340573
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;bis(butan-2-ylbenzene);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-(methoxymethyl)oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)
CID 158716179
[2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate
CID 122413807
1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate
CID 91714525
2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate
CID 88669933
2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate
CID 174900892

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)?
The IUPAC name of butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate) (CID 158943986) is butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate).
What is the SMILES notation for butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)?
The canonical SMILES for butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate) is C=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.C=C(C)C(=O)OCC(O)COC(=O)C(C)(C)CC.C=C(C)C(=O)OCCOC(=O)C(C)(C)CC.C=C(C)C(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCOC.CCC(C)c1ccccc1.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCCCOC(=O)C(C)(C)CC.
What is the InChIKey of butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)?
The InChIKey is JKPDYKQLMUFBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.2C13H22O5.2C12H20O4.C12H24O2.C10H14.C9H18O3/c1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;2*1-6-13(4,5)12(16)18-8-10(14)7-17-11(15)9(2)3;2*1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-5-7-8-9-10-14-11(13)12(3,4)6-2;1-3-9(2)10-7-5-4-6-8-10;1-5-9(2,3)8(10)12-7-6-11-4/h12H,6-11H2,1-5H3;2*10,14H,2,6-8H2,1,3-5H3;2*2,6-8H2,1,3-5H3;5-10H2,1-4H3;4-9H,3H2,1-2H3;5-7H2,1-4H3.
What are the key properties of butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)?
butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate) has a molecular weight of 1710.36 g/mol, XLogP of 19.60, 48 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate) is sourced from PubChem (CID 158943986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).