bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate

C17H26O8 — CID 139903679

IUPACbis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate
SMILESCCCCOC(=O)COC(=O)/C=C(/C)C(=O)OCC(=O)OCCCC
InChIInChI=1S/C17H26O8/c1-4-6-8-22-15(19)11-24-14(18)10-13(3)17(21)25-12-16(20)23-9-7-5-2/h10H,4-9,11-12H2,1-3H3/b13-10-
InChIKeyGJTDLMGVJMIWER-RAXLEYEMSA-N
MW358.39 g/mol
LogP1.71
Rot. Bonds12

About bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate

bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate (PubChem CID 139903679) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate.

Molecular Properties

Compound Namebis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate
PubChem CID139903679
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Namebis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate
SMILESCCCCOC(=O)COC(=O)/C=C(/C)C(=O)OCC(=O)OCCCC
InChIInChI=1S/C17H26O8/c1-4-6-8-22-15(19)11-24-14(18)10-13(3)17(21)25-12-16(20)23-9-7-5-2/h10H,4-9,11-12H2,1-3H3/b13-10-
InChIKeyGJTDLMGVJMIWER-RAXLEYEMSA-N
XLogP1.71
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-O-(2-butoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903574
1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate
CID 139903653
4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
CID 175490219
butyl (Z)-3-methyl-4-oxopent-2-enoate
CID 122472047
4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903712
butyl 3-hydroxybut-2-enoate
CID 86173564
butyl 3-hydroxy-2-methylprop-2-enoate
CID 141127491
(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
CID 21411329
5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid
CID 54059512
butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate
CID 140545371
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
bis[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate
CID 57497949

Frequently Asked Questions

What is the IUPAC name of bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate?
The IUPAC name of bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate (CID 139903679) is bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate.
What is the SMILES notation for bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate?
The canonical SMILES for bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate is CCCCOC(=O)COC(=O)/C=C(/C)C(=O)OCC(=O)OCCCC.
What is the InChIKey of bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate?
The InChIKey is GJTDLMGVJMIWER-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H26O8/c1-4-6-8-22-15(19)11-24-14(18)10-13(3)17(21)25-12-16(20)23-9-7-5-2/h10H,4-9,11-12H2,1-3H3/b13-10-.
What are the key properties of bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate?
bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate has a molecular weight of 358.39 g/mol, XLogP of 1.71, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butoxy-2-oxoethyl) (Z)-2-methylbut-2-enedioate is sourced from PubChem (CID 139903679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).