1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate

C11H16O5 — CID 139903648

IUPAC1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate
SMILESCCCCOC(=O)/C=C\C(=O)OCC(C)=O
InChIInChI=1S/C11H16O5/c1-3-4-7-15-10(13)5-6-11(14)16-8-9(2)12/h5-6H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyZLBKLKPSQMXKSH-WAYWQWQTSA-N
MW228.24 g/mol
LogP1.02
Rot. Bonds7

About 1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate

1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate (PubChem CID 139903648) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate
PubChem CID139903648
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate
SMILESCCCCOC(=O)/C=C\C(=O)OCC(C)=O
InChIInChI=1S/C11H16O5/c1-3-4-7-15-10(13)5-6-11(14)16-8-9(2)12/h5-6H,3-4,7-8H2,1-2H3/b6-5-
InChIKeyZLBKLKPSQMXKSH-WAYWQWQTSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 57489595
CID 57489595
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
4-O-(2-methylprop-2-enyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725251
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
diundecyl (Z)-but-2-enedioate
CID 5354455

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate?
The IUPAC name of 1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate (CID 139903648) is 1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate?
The canonical SMILES for 1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate is CCCCOC(=O)/C=C\C(=O)OCC(C)=O.
What is the InChIKey of 1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate?
The InChIKey is ZLBKLKPSQMXKSH-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-4-7-15-10(13)5-6-11(14)16-8-9(2)12/h5-6H,3-4,7-8H2,1-2H3/b6-5-.
What are the key properties of 1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate?
1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate has a molecular weight of 228.24 g/mol, XLogP of 1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-(2-oxopropyl) (Z)-but-2-enedioate is sourced from PubChem (CID 139903648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).