[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;6-isocyanohexyl 2,2-dimethylbutanoate;isocyanomethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate

C44H74N2O13 — CID 160874032

IUPAC[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;6-isocyanohexyl 2,2-dimethylbutanoate;isocyanomethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(C)CC.C=CC(=O)OCCOC(=O)C(C)(C)CC.[C-]#[N+]CCCCCCOC(=O)C(C)(C)CC.[C-]#[N+]COC(=O)C(C)(C)CC
InChIInChI=1S/C13H23NO2.C12H20O5.C11H18O4.C8H13NO2/c1-5-13(2,3)12(15)16-11-9-7-6-8-10-14-4;1-5-9(4)12(15)17-7-10(13)6-16-11(14)8(2)3;1-5-9(12)14-7-8-15-10(13)11(3,4)6-2;1-5-8(2,3)7(10)11-6-9-4/h5-11H2,1-3H3;9-10,13H,2,5-7H2,1,3-4H3;5H,1,6-8H2,2-4H3;5-6H2,1-3H3
InChIKeySMDHUIVDYDYHAW-UHFFFAOYSA-N
MW839.08 g/mol
LogP8.04
Rot. Bonds24

About [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;6-isocyanohexyl 2,2-dimethylbutanoate;isocyanomethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;6-isocyanohexyl 2,2-dimethylbutanoate;isocyanomethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate (PubChem CID 160874032) has the molecular formula C44H74N2O13 and a molecular weight of 839.08 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;6-isocyanohexyl 2,2-dimethylbutanoate;isocyanomethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;6-isocyanohexyl 2,2-dimethylbutanoate;isocyanomethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
PubChem CID160874032
Molecular FormulaC44H74N2O13
Molecular Weight839.08 g/mol
Exact Mass838.52
IUPAC Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;6-isocyanohexyl 2,2-dimethylbutanoate;isocyanomethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(C)CC.C=CC(=O)OCCOC(=O)C(C)(C)CC.[C-]#[N+]CCCCCCOC(=O)C(C)(C)CC.[C-]#[N+]COC(=O)C(C)(C)CC
InChIInChI=1S/C13H23NO2.C12H20O5.C11H18O4.C8H13NO2/c1-5-13(2,3)12(15)16-11-9-7-6-8-10-14-4;1-5-9(4)12(15)17-7-10(13)6-16-11(14)8(2)3;1-5-9(12)14-7-8-15-10(13)11(3,4)6-2;1-5-8(2,3)7(10)11-6-9-4/h5-11H2,1-3H3;9-10,13H,2,5-7H2,1,3-4H3;5H,1,6-8H2,2-4H3;5-6H2,1-3H3
InChIKeySMDHUIVDYDYHAW-UHFFFAOYSA-N
XLogP8.04
TPSA186.75 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.08
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl 2,2-dimethylbutanoate;2-cyanoethyl 2-(hydroxymethyl)-2-methylbutanoate;2-cyanoethyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate
CID 159306166
2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 161211037
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate
CID 161202218
[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 6-(2,2-dimethylbutanoyloxy)hexanoate
CID 153490947
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate
CID 158293051
3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 23396729
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
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
butyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 172788583
sodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate
CID 163990890
bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate
CID 160649361

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;6-isocyanohexyl 2,2-dimethylbutanoate;isocyanomethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate?
The IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;6-isocyanohexyl 2,2-dimethylbutanoate;isocyanomethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate (CID 160874032) is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;6-isocyanohexyl 2,2-dimethylbutanoate;isocyanomethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;6-isocyanohexyl 2,2-dimethylbutanoate;isocyanomethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;6-isocyanohexyl 2,2-dimethylbutanoate;isocyanomethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate is C=C(C)C(=O)OCC(O)COC(=O)C(C)CC.C=CC(=O)OCCOC(=O)C(C)(C)CC.[C-]#[N+]CCCCCCOC(=O)C(C)(C)CC.[C-]#[N+]COC(=O)C(C)(C)CC.
What is the InChIKey of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;6-isocyanohexyl 2,2-dimethylbutanoate;isocyanomethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate?
The InChIKey is SMDHUIVDYDYHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2.C12H20O5.C11H18O4.C8H13NO2/c1-5-13(2,3)12(15)16-11-9-7-6-8-10-14-4;1-5-9(4)12(15)17-7-10(13)6-16-11(14)8(2)3;1-5-9(12)14-7-8-15-10(13)11(3,4)6-2;1-5-8(2,3)7(10)11-6-9-4/h5-11H2,1-3H3;9-10,13H,2,5-7H2,1,3-4H3;5H,1,6-8H2,2-4H3;5-6H2,1-3H3.
What are the key properties of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;6-isocyanohexyl 2,2-dimethylbutanoate;isocyanomethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate?
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;6-isocyanohexyl 2,2-dimethylbutanoate;isocyanomethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate has a molecular weight of 839.08 g/mol, XLogP of 8.04, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;6-isocyanohexyl 2,2-dimethylbutanoate;isocyanomethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 160874032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).