ethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate

C23H38O10 — CID 160580495

IUPACethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate
SMILESC=CC(=O)CC(COCCC(=O)OCC)(COCCC(=O)OCC)COCCC(=O)OCC
InChIInChI=1S/C23H38O10/c1-5-19(24)15-23(16-28-12-9-20(25)31-6-2,17-29-13-10-21(26)32-7-3)18-30-14-11-22(27)33-8-4/h5H,1,6-18H2,2-4H3
InChIKeyRBSHHLHHOXTFSN-UHFFFAOYSA-N
MW474.55 g/mol
LogP2.03
Rot. Bonds21

About ethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate

ethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate (PubChem CID 160580495) has the molecular formula C23H38O10 and a molecular weight of 474.55 g/mol. Its IUPAC name is ethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate
PubChem CID160580495
Molecular FormulaC23H38O10
Molecular Weight474.55 g/mol
Exact Mass474.25
IUPAC Nameethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate
SMILESC=CC(=O)CC(COCCC(=O)OCC)(COCCC(=O)OCC)COCCC(=O)OCC
InChIInChI=1S/C23H38O10/c1-5-19(24)15-23(16-28-12-9-20(25)31-6-2,17-29-13-10-21(26)32-7-3)18-30-14-11-22(27)33-8-4/h5H,1,6-18H2,2-4H3
InChIKeyRBSHHLHHOXTFSN-UHFFFAOYSA-N
XLogP2.03
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,2-Bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate
CID 134921771
[4-Oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 58769642
3-[2-(4-Oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate
CID 59372755
6-[2,2-Bis(4-oxohex-5-enoxymethyl)butoxy]hex-1-en-3-one
CID 59769055
Methanidyl 2-ethenyl-2-methyl-4-oxohex-5-enoate;methanidyl 2-methyl-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propanoate;rutherfordium
CID 59907940
Diethyl 2-ethyl-2-prop-2-enoylpropanedioate
CID 91173426
(2,2-Dimethyl-4-oxohex-5-enyl) prop-2-enoate;3-oxopent-4-enyl prop-2-enoate
CID 91280021
2,2-Bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate
CID 91381358
Methanidyl 2-ethenyl-2-methyl-4-oxohex-5-enoate;methanidyl 2-methyl-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propanoate;rutherfordium;hydrate
CID 157661918
But-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one
CID 158902459
But-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one
CID 161284271
[4-Oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate
CID 161668156

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate?
The IUPAC name of ethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate (CID 160580495) is ethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate.
What is the SMILES notation for ethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate?
The canonical SMILES for ethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate is C=CC(=O)CC(COCCC(=O)OCC)(COCCC(=O)OCC)COCCC(=O)OCC.
What is the InChIKey of ethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate?
The InChIKey is RBSHHLHHOXTFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O10/c1-5-19(24)15-23(16-28-12-9-20(25)31-6-2,17-29-13-10-21(26)32-7-3)18-30-14-11-22(27)33-8-4/h5H,1,6-18H2,2-4H3.
What are the key properties of ethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate?
ethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate has a molecular weight of 474.55 g/mol, XLogP of 2.03, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate is sourced from PubChem (CID 160580495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).