(2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane

C27H40O6 — CID 91150847

IUPAC(2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane
SMILESC=CC(=O)OCC(O)COc1ccccc1.CCC.CCC.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C12H14O4.C9H10O2.2C3H8/c1-2-12(14)16-9-10(13)8-15-11-6-4-3-5-7-11;1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-3-2/h2-7,10,13H,1,8-9H2;1-5,9H,6-7H2;2*3H2,1-2H3
InChIKeyULGWZAMLJLYAAZ-UHFFFAOYSA-N
MW460.61 g/mol
LogP5.45
Rot. Bonds9

About (2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane

(2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane (PubChem CID 91150847) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is (2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane.

Molecular Properties

Compound Name(2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane
PubChem CID91150847
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name(2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane
SMILESC=CC(=O)OCC(O)COc1ccccc1.CCC.CCC.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C12H14O4.C9H10O2.2C3H8/c1-2-12(14)16-9-10(13)8-15-11-6-4-3-5-7-11;1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-3-2/h2-7,10,13H,1,8-9H2;1-5,9H,6-7H2;2*3H2,1-2H3
InChIKeyULGWZAMLJLYAAZ-UHFFFAOYSA-N
XLogP5.45
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 23045934
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 177277168
ethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid
CID 159331951
1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane)
CID 162214027
(2-hydroxy-3-phenoxypropyl) prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 91047100
but-1-ene;2-(phenoxymethyl)oxirane
CID 142029605
2-dimethylsilyloxypropan-2-yl(dimethyl)silane;bis(2-(phenoxymethyl)oxirane);1-phenoxy-3-prop-2-enoxypropan-2-ol;propane
CID 123497853
[2-hydroxy-3-(oxiran-2-ylmethoxyperoxy)propyl] prop-2-enoate
CID 155005132
1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]propan-2-ol
CID 118685638
bis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane
CID 158234598
1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol
CID 54276038

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane?
The IUPAC name of (2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane (CID 91150847) is (2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane.
What is the SMILES notation for (2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane?
The canonical SMILES for (2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane is C=CC(=O)OCC(O)COc1ccccc1.CCC.CCC.c1ccc(OCC2CO2)cc1.
What is the InChIKey of (2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane?
The InChIKey is ULGWZAMLJLYAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C9H10O2.2C3H8/c1-2-12(14)16-9-10(13)8-15-11-6-4-3-5-7-11;1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-3-2/h2-7,10,13H,1,8-9H2;1-5,9H,6-7H2;2*3H2,1-2H3.
What are the key properties of (2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane?
(2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane has a molecular weight of 460.61 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane is sourced from PubChem (CID 91150847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).