butanedioic acid;bis(ethyl 2-methylprop-2-enoate)

C16H26O8 — CID 22400036

IUPACbutanedioic acid;bis(ethyl 2-methylprop-2-enoate)
SMILESC=C(C)C(=O)OCC.C=C(C)C(=O)OCC.O=C(O)CCC(=O)O
InChIInChI=1S/2C6H10O2.C4H6O4/c2*1-4-8-6(7)5(2)3;5-3(6)1-2-4(7)8/h2*2,4H2,1,3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyOASPQYIPSRTLCG-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.19
Rot. Bonds7

About butanedioic acid;bis(ethyl 2-methylprop-2-enoate)

butanedioic acid;bis(ethyl 2-methylprop-2-enoate) (PubChem CID 22400036) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is butanedioic acid;bis(ethyl 2-methylprop-2-enoate).

Molecular Properties

Compound Namebutanedioic acid;bis(ethyl 2-methylprop-2-enoate)
PubChem CID22400036
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Namebutanedioic acid;bis(ethyl 2-methylprop-2-enoate)
SMILESC=C(C)C(=O)OCC.C=C(C)C(=O)OCC.O=C(O)CCC(=O)O
InChIInChI=1S/2C6H10O2.C4H6O4/c2*1-4-8-6(7)5(2)3;5-3(6)1-2-4(7)8/h2*2,4H2,1,3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyOASPQYIPSRTLCG-UHFFFAOYSA-N
XLogP2.19
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylprop-2-enoate
CID 130475774
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethyl 2-methylprop-2-enoate;methane
CID 159235789
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
cyanic acid;ethyl 2-methylprop-2-enoate
CID 172737974
ethyl 2-methylprop-2-enoate;isocyanic acid;2-methylprop-2-enoic acid
CID 156565147
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705
butan-2-ol;ethyl 2-methylprop-2-enoate
CID 91162607
ethyl 2-methylprop-2-enoate;N-methylformamide
CID 158565771

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(ethyl 2-methylprop-2-enoate)?
The IUPAC name of butanedioic acid;bis(ethyl 2-methylprop-2-enoate) (CID 22400036) is butanedioic acid;bis(ethyl 2-methylprop-2-enoate).
What is the SMILES notation for butanedioic acid;bis(ethyl 2-methylprop-2-enoate)?
The canonical SMILES for butanedioic acid;bis(ethyl 2-methylprop-2-enoate) is C=C(C)C(=O)OCC.C=C(C)C(=O)OCC.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;bis(ethyl 2-methylprop-2-enoate)?
The InChIKey is OASPQYIPSRTLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O2.C4H6O4/c2*1-4-8-6(7)5(2)3;5-3(6)1-2-4(7)8/h2*2,4H2,1,3H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;bis(ethyl 2-methylprop-2-enoate)?
butanedioic acid;bis(ethyl 2-methylprop-2-enoate) has a molecular weight of 346.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(ethyl 2-methylprop-2-enoate) is sourced from PubChem (CID 22400036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).