ethane;ethyl 4-[[2,2-dimethylpropanoyloxymethoxy(methyl)phosphanyl]methyl]-5-ethoxyhex-5-enoate;propane

C23H47O6P — CID 177053477

IUPACethane;ethyl 4-[[2,2-dimethylpropanoyloxymethoxy(methyl)phosphanyl]methyl]-5-ethoxyhex-5-enoate;propane
SMILESC=C(OCC)C(CCC(=O)OCC)CP(C)OCOC(=O)C(C)(C)C.CC.CCC
InChIInChI=1S/C18H33O6P.C3H8.C2H6/c1-8-21-14(3)15(10-11-16(19)22-9-2)12-25(7)24-13-23-17(20)18(4,5)6;1-3-2;1-2/h15H,3,8-13H2,1-2,4-7H3;3H2,1-2H3;1-2H3
InChIKeyLXXUEXWYLWITHD-UHFFFAOYSA-N
MW450.60 g/mol
LogP6.53
Rot. Bonds12

About ethane;ethyl 4-[[2,2-dimethylpropanoyloxymethoxy(methyl)phosphanyl]methyl]-5-ethoxyhex-5-enoate;propane

ethane;ethyl 4-[[2,2-dimethylpropanoyloxymethoxy(methyl)phosphanyl]methyl]-5-ethoxyhex-5-enoate;propane (PubChem CID 177053477) has the molecular formula C23H47O6P and a molecular weight of 450.60 g/mol. Its IUPAC name is ethane;ethyl 4-[[2,2-dimethylpropanoyloxymethoxy(methyl)phosphanyl]methyl]-5-ethoxyhex-5-enoate;propane.

Molecular Properties

Compound Nameethane;ethyl 4-[[2,2-dimethylpropanoyloxymethoxy(methyl)phosphanyl]methyl]-5-ethoxyhex-5-enoate;propane
PubChem CID177053477
Molecular FormulaC23H47O6P
Molecular Weight450.60 g/mol
Exact Mass450.31
IUPAC Nameethane;ethyl 4-[[2,2-dimethylpropanoyloxymethoxy(methyl)phosphanyl]methyl]-5-ethoxyhex-5-enoate;propane
SMILESC=C(OCC)C(CCC(=O)OCC)CP(C)OCOC(=O)C(C)(C)C.CC.CCC
InChIInChI=1S/C18H33O6P.C3H8.C2H6/c1-8-21-14(3)15(10-11-16(19)22-9-2)12-25(7)24-13-23-17(20)18(4,5)6;1-3-2;1-2/h15H,3,8-13H2,1-2,4-7H3;3H2,1-2H3;1-2H3
InChIKeyLXXUEXWYLWITHD-UHFFFAOYSA-N
XLogP6.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[5-(2,2-dimethylpropanoyloxymethoxy)-2-(2,2-dimethylpropanoyloxymethoxycarbonyl)-5-oxopentyl]phosphonous acid
CID 11546635
2,2-dimethylpropanoyloxymethyl 4-ethoxypent-4-enoate
CID 123362977
diethyl 4-acetylheptanedioate
CID 15669145
ethoxycarbonyloxymethyl 2,2-dimethylpropanoate
CID 153463655
sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride
CID 175483775
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
bis(2,2-dimethylpropanoyloxymethyl) undecanedioate
CID 91593861
[bis(2,2-dimethylpropanoyloxymethoxy)phosphanylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate
CID 154703347
ethyl 4-amino-5-fluoropentanoate
CID 13477556
4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate
CID 90092628
ethyl 3-silylpropanoate
CID 123980878
ethyl 4-methylperoxycarbonylhexanoate
CID 175394453

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-[[2,2-dimethylpropanoyloxymethoxy(methyl)phosphanyl]methyl]-5-ethoxyhex-5-enoate;propane?
The IUPAC name of ethane;ethyl 4-[[2,2-dimethylpropanoyloxymethoxy(methyl)phosphanyl]methyl]-5-ethoxyhex-5-enoate;propane (CID 177053477) is ethane;ethyl 4-[[2,2-dimethylpropanoyloxymethoxy(methyl)phosphanyl]methyl]-5-ethoxyhex-5-enoate;propane.
What is the SMILES notation for ethane;ethyl 4-[[2,2-dimethylpropanoyloxymethoxy(methyl)phosphanyl]methyl]-5-ethoxyhex-5-enoate;propane?
The canonical SMILES for ethane;ethyl 4-[[2,2-dimethylpropanoyloxymethoxy(methyl)phosphanyl]methyl]-5-ethoxyhex-5-enoate;propane is C=C(OCC)C(CCC(=O)OCC)CP(C)OCOC(=O)C(C)(C)C.CC.CCC.
What is the InChIKey of ethane;ethyl 4-[[2,2-dimethylpropanoyloxymethoxy(methyl)phosphanyl]methyl]-5-ethoxyhex-5-enoate;propane?
The InChIKey is LXXUEXWYLWITHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33O6P.C3H8.C2H6/c1-8-21-14(3)15(10-11-16(19)22-9-2)12-25(7)24-13-23-17(20)18(4,5)6;1-3-2;1-2/h15H,3,8-13H2,1-2,4-7H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 4-[[2,2-dimethylpropanoyloxymethoxy(methyl)phosphanyl]methyl]-5-ethoxyhex-5-enoate;propane?
ethane;ethyl 4-[[2,2-dimethylpropanoyloxymethoxy(methyl)phosphanyl]methyl]-5-ethoxyhex-5-enoate;propane has a molecular weight of 450.60 g/mol, XLogP of 6.53, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-[[2,2-dimethylpropanoyloxymethoxy(methyl)phosphanyl]methyl]-5-ethoxyhex-5-enoate;propane is sourced from PubChem (CID 177053477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).