bis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane

C44H58O14 — CID 158234598

IUPACbis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane
SMILESC.C=C(CC(C)(C)C(=O)O)C(=O)O.C=C(CC(C)(C)C(=O)OCC(O)COc1ccccc1)C(=O)OCC(O)COc1ccccc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C26H32O8.C9H10O2.C8H12O4.CH4/c1-19(24(29)33-17-20(27)15-31-22-10-6-4-7-11-22)14-26(2,3)25(30)34-18-21(28)16-32-23-12-8-5-9-13-23;1-2-4-8(5-3-1)10-6-9-7-11-9;1-5(6(9)10)4-8(2,3)7(11)12;/h4-13,20-21,27-28H,1,14-18H2,2-3H3;1-5,9H,6-7H2;1,4H2,2-3H3,(H,9,10)(H,11,12);1H4
InChIKeyGEUQKGRXCYVKPL-UHFFFAOYSA-N
MW810.93 g/mol
LogP6.15
Rot. Bonds21

About bis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane

bis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane (PubChem CID 158234598) has the molecular formula C44H58O14 and a molecular weight of 810.93 g/mol. Its IUPAC name is bis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane.

Molecular Properties

Compound Namebis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane
PubChem CID158234598
Molecular FormulaC44H58O14
Molecular Weight810.93 g/mol
Exact Mass810.38
IUPAC Namebis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane
SMILESC.C=C(CC(C)(C)C(=O)O)C(=O)O.C=C(CC(C)(C)C(=O)OCC(O)COc1ccccc1)C(=O)OCC(O)COc1ccccc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C26H32O8.C9H10O2.C8H12O4.CH4/c1-19(24(29)33-17-20(27)15-31-22-10-6-4-7-11-22)14-26(2,3)25(30)34-18-21(28)16-32-23-12-8-5-9-13-23;1-2-4-8(5-3-1)10-6-9-7-11-9;1-5(6(9)10)4-8(2,3)7(11)12;/h4-13,20-21,27-28H,1,14-18H2,2-3H3;1-5,9H,6-7H2;1,4H2,2-3H3,(H,9,10)(H,11,12);1H4
InChIKeyGEUQKGRXCYVKPL-UHFFFAOYSA-N
XLogP6.15
TPSA207.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.93
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane
CID 91150847
(2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate
CID 149436973
1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]propan-2-ol
CID 118685638
5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate
CID 155108037
1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methane
CID 158673985
[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 23045934
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methanamine
CID 91550774
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate
CID 163962564
1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 18728927
2-dimethylsilyloxypropan-2-yl(dimethyl)silane;bis(2-(phenoxymethyl)oxirane);1-phenoxy-3-prop-2-enoxypropan-2-ol;propane
CID 123497853

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane?
The IUPAC name of bis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane (CID 158234598) is bis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane.
What is the SMILES notation for bis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane?
The canonical SMILES for bis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane is C.C=C(CC(C)(C)C(=O)O)C(=O)O.C=C(CC(C)(C)C(=O)OCC(O)COc1ccccc1)C(=O)OCC(O)COc1ccccc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of bis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane?
The InChIKey is GEUQKGRXCYVKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O8.C9H10O2.C8H12O4.CH4/c1-19(24(29)33-17-20(27)15-31-22-10-6-4-7-11-22)14-26(2,3)25(30)34-18-21(28)16-32-23-12-8-5-9-13-23;1-2-4-8(5-3-1)10-6-9-7-11-9;1-5(6(9)10)4-8(2,3)7(11)12;/h4-13,20-21,27-28H,1,14-18H2,2-3H3;1-5,9H,6-7H2;1,4H2,2-3H3,(H,9,10)(H,11,12);1H4.
What are the key properties of bis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane?
bis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane has a molecular weight of 810.93 g/mol, XLogP of 6.15, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane is sourced from PubChem (CID 158234598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).