4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene

C13H22O5 — CID 130446765

IUPAC4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene
SMILESC=COC.CCCCOC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C10H16O4.C3H6O/c1-3-5-8-14-10(12)7-6-9(11)13-4-2;1-3-4-2/h6-7H,3-5,8H2,1-2H3;3H,1H2,2H3/b7-6-;
InChIKeyLYQUUTIFZGAJTK-NAFXZHHSSA-N
MW258.31 g/mol
LogP2.23
Rot. Bonds7

About 4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene

4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene (PubChem CID 130446765) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene.

Molecular Properties

Compound Name4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene
PubChem CID130446765
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene
SMILESC=COC.CCCCOC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C10H16O4.C3H6O/c1-3-5-8-14-10(12)7-6-9(11)13-4-2;1-3-4-2/h6-7H,3-5,8H2,1-2H3;3H,1H2,2H3/b7-6-;
InChIKeyLYQUUTIFZGAJTK-NAFXZHHSSA-N
XLogP2.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
CID 57489595
CID 57489595
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
dibutyl decanedioate;diethyl (Z)-but-2-enedioate
CID 175520269
diheptyl but-2-enedioate;ethene
CID 173308008
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 173368296

Frequently Asked Questions

What is the IUPAC name of 4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene?
The IUPAC name of 4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene (CID 130446765) is 4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene.
What is the SMILES notation for 4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene?
The canonical SMILES for 4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene is C=COC.CCCCOC(=O)/C=C\C(=O)OCC.
What is the InChIKey of 4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene?
The InChIKey is LYQUUTIFZGAJTK-NAFXZHHSSA-N. The full InChI is InChI=1S/C10H16O4.C3H6O/c1-3-5-8-14-10(12)7-6-9(11)13-4-2;1-3-4-2/h6-7H,3-5,8H2,1-2H3;3H,1H2,2H3/b7-6-;.
What are the key properties of 4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene?
4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene has a molecular weight of 258.31 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene is sourced from PubChem (CID 130446765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).