bis[2,2-bis(prop-2-enoxymethyl)butyl] (Z)-but-2-enedioate

C28H44O8 — CID 6432911

IUPACbis[2,2-bis(prop-2-enoxymethyl)butyl] (Z)-but-2-enedioate
SMILESC=CCOCC(CC)(COCC=C)COC(=O)/C=C\C(=O)OCC(CC)(COCC=C)COCC=C
InChIInChI=1S/C28H44O8/c1-7-15-31-19-27(11-5,20-32-16-8-2)23-35-25(29)13-14-26(30)36-24-28(12-6,21-33-17-9-3)22-34-18-10-4/h7-10,13-14H,1-4,11-12,15-24H2,5-6H3/b14-13-
InChIKeyUTQSYOHXPNKDGF-YPKPFQOOSA-N
MW508.65 g/mol
LogP4.23
Rot. Bonds24

About bis[2,2-bis(prop-2-enoxymethyl)butyl] (Z)-but-2-enedioate

bis[2,2-bis(prop-2-enoxymethyl)butyl] (Z)-but-2-enedioate (PubChem CID 6432911) has the molecular formula C28H44O8 and a molecular weight of 508.65 g/mol. Its IUPAC name is bis[2,2-bis(prop-2-enoxymethyl)butyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[2,2-bis(prop-2-enoxymethyl)butyl] (Z)-but-2-enedioate
PubChem CID6432911
Molecular FormulaC28H44O8
Molecular Weight508.65 g/mol
Exact Mass508.30
IUPAC Namebis[2,2-bis(prop-2-enoxymethyl)butyl] (Z)-but-2-enedioate
SMILESC=CCOCC(CC)(COCC=C)COC(=O)/C=C\C(=O)OCC(CC)(COCC=C)COCC=C
InChIInChI=1S/C28H44O8/c1-7-15-31-19-27(11-5,20-32-16-8-2)23-35-25(29)13-14-26(30)36-24-28(12-6,21-33-17-9-3)22-34-18-10-4/h7-10,13-14H,1-4,11-12,15-24H2,5-6H3/b14-13-
InChIKeyUTQSYOHXPNKDGF-YPKPFQOOSA-N
XLogP4.23
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 27423
(2-Ethyl-2-((2-((1-oxoallyl)oxy)ethoxy)methyl)-1,3-propanediyl)bis(oxy-2,1-ethanediyl) diacrylate
CID 115157
Butyl (Z,Z)-6,6-dibutyl-4,8,11-trioxo-5,7,12-trioxa-6-stannahexadeca-2,9-dienoate
CID 16683075
2,4-Hexadienoic acid, 1,1'-(2-ethyl-2-(((1-oxo-2,4-hexadien-1-yl)oxy)methyl)-1,3-propanediyl) ester
CID 91290213
Ditrimethylolpropane tetraacrylate
CID 175585
2-Propenoic acid, 1,1'-((2-ethyl-2-((1-oxo-3-((1-oxo-2-propen-1-yl)oxy)propoxy)methyl)-1,3-propanediyl)bis(oxy(3-oxo-3,1-propanediyl))) ester
CID 3086211
Trimethylolpropane propoxylate triacrylate
CID 4413077
2-Propenoic acid, 2-methyl-, 2,2-bis[(2-propen-1-yloxy)methyl]butyl ester
CID 88432
2,2-Bis((allyloxy)methyl)butyl hydrogen maleate
CID 103811
2-[2-(2-methoxyethoxymethyl)-2-(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl Prop-2-enoate
CID 4524556
2,2-Bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 88630598
2-Butenedioic acid, 1,1'-(dibutylstannylene) 4,4'-dibutyl ester
CID 16683412

Frequently Asked Questions

What is the IUPAC name of bis[2,2-bis(prop-2-enoxymethyl)butyl] (Z)-but-2-enedioate?
The IUPAC name of bis[2,2-bis(prop-2-enoxymethyl)butyl] (Z)-but-2-enedioate (CID 6432911) is bis[2,2-bis(prop-2-enoxymethyl)butyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[2,2-bis(prop-2-enoxymethyl)butyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[2,2-bis(prop-2-enoxymethyl)butyl] (Z)-but-2-enedioate is C=CCOCC(CC)(COCC=C)COC(=O)/C=C\C(=O)OCC(CC)(COCC=C)COCC=C.
What is the InChIKey of bis[2,2-bis(prop-2-enoxymethyl)butyl] (Z)-but-2-enedioate?
The InChIKey is UTQSYOHXPNKDGF-YPKPFQOOSA-N. The full InChI is InChI=1S/C28H44O8/c1-7-15-31-19-27(11-5,20-32-16-8-2)23-35-25(29)13-14-26(30)36-24-28(12-6,21-33-17-9-3)22-34-18-10-4/h7-10,13-14H,1-4,11-12,15-24H2,5-6H3/b14-13-.
What are the key properties of bis[2,2-bis(prop-2-enoxymethyl)butyl] (Z)-but-2-enedioate?
bis[2,2-bis(prop-2-enoxymethyl)butyl] (Z)-but-2-enedioate has a molecular weight of 508.65 g/mol, XLogP of 4.23, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,2-bis(prop-2-enoxymethyl)butyl] (Z)-but-2-enedioate is sourced from PubChem (CID 6432911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).