ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane)

C59H86O9 — CID 162214027

IUPACethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane)
SMILESC=CC(=O)CCC(=O)OCC(O)COc1ccccc1.CC.CC.CC1CC2C3CCC(C3)C2C1.CC1CC2C3CCC(C3)C2C1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C15H18O5.2C11H18.2C9H10O2.2C2H6/c1-2-12(16)8-9-15(18)20-11-13(17)10-19-14-6-4-3-5-7-14;2*1-7-4-10-8-2-3-9(6-8)11(10)5-7;2*1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-2/h2-7,13,17H,1,8-11H2;2*7-11H,2-6H2,1H3;2*1-5,9H,6-7H2;2*1-2H3
InChIKeyZTFRFOFXWPWRMF-UHFFFAOYSA-N
MW939.33 g/mol
LogP12.64
Rot. Bonds15

About ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane)

ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane) (PubChem CID 162214027) has the molecular formula C59H86O9 and a molecular weight of 939.33 g/mol. Its IUPAC name is ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane).

Molecular Properties

Compound Nameethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane)
PubChem CID162214027
Molecular FormulaC59H86O9
Molecular Weight939.33 g/mol
Exact Mass938.63
IUPAC Nameethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane)
SMILESC=CC(=O)CCC(=O)OCC(O)COc1ccccc1.CC.CC.CC1CC2C3CCC(C3)C2C1.CC1CC2C3CCC(C3)C2C1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C15H18O5.2C11H18.2C9H10O2.2C2H6/c1-2-12(16)8-9-15(18)20-11-13(17)10-19-14-6-4-3-5-7-14;2*1-7-4-10-8-2-3-9(6-8)11(10)5-7;2*1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-2/h2-7,13,17H,1,8-11H2;2*7-11H,2-6H2,1H3;2*1-5,9H,6-7H2;2*1-2H3
InChIKeyZTFRFOFXWPWRMF-UHFFFAOYSA-N
XLogP12.64
TPSA116.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.33
LogP ≤ 512.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane) with MolForge

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Related Compounds

(2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane
CID 91150847
ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane)
CID 162107477
ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane)
CID 158300388
[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 23045934
1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
[(2S)-2-hydroxy-3-phenoxypropyl] butanoate
CID 102180796
bis(2-hydroxy-3-phenoxypropyl) 2,2-dimethyl-4-methylidenepentanedioate;2,2-dimethyl-4-methylidenepentanedioic acid;methane;2-(phenoxymethyl)oxirane
CID 158234598
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
ethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid
CID 159331951
1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]propan-2-ol
CID 118685638
but-1-ene;2-(phenoxymethyl)oxirane
CID 142029605

Frequently Asked Questions

What is the IUPAC name of ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane)?
The IUPAC name of ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane) (CID 162214027) is ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane).
What is the SMILES notation for ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane)?
The canonical SMILES for ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane) is C=CC(=O)CCC(=O)OCC(O)COc1ccccc1.CC.CC.CC1CC2C3CCC(C3)C2C1.CC1CC2C3CCC(C3)C2C1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane)?
The InChIKey is ZTFRFOFXWPWRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5.2C11H18.2C9H10O2.2C2H6/c1-2-12(16)8-9-15(18)20-11-13(17)10-19-14-6-4-3-5-7-14;2*1-7-4-10-8-2-3-9(6-8)11(10)5-7;2*1-2-4-8(5-3-1)10-6-9-7-11-9;2*1-2/h2-7,13,17H,1,8-11H2;2*7-11H,2-6H2,1H3;2*1-5,9H,6-7H2;2*1-2H3.
What are the key properties of ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane)?
ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane) has a molecular weight of 939.33 g/mol, XLogP of 12.64, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2-hydroxy-3-phenoxypropyl) 4-oxohex-5-enoate;bis(4-methyltricyclo[5.2.1.02,6]decane);bis(2-(phenoxymethyl)oxirane) is sourced from PubChem (CID 162214027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).