(E)-2-(2,6-dioxooxan-4-yl)but-2-enal

C9H10O4 — CID 16750859

IUPAC(E)-2-(2,6-dioxooxan-4-yl)but-2-enal
SMILESC/C=C(/C=O)C1CC(=O)OC(=O)C1
InChIInChI=1S/C9H10O4/c1-2-6(5-10)7-3-8(11)13-9(12)4-7/h2,5,7H,3-4H2,1H3/b6-2-
InChIKeyRFLNUHYJEZWZIP-KXFIGUGUSA-N
MW182.18 g/mol
LogP0.61
Rot. Bonds2

About (E)-2-(2,6-dioxooxan-4-yl)but-2-enal

(E)-2-(2,6-dioxooxan-4-yl)but-2-enal (PubChem CID 16750859) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is (E)-2-(2,6-dioxooxan-4-yl)but-2-enal.

Molecular Properties

Compound Name(E)-2-(2,6-dioxooxan-4-yl)but-2-enal
PubChem CID16750859
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Name(E)-2-(2,6-dioxooxan-4-yl)but-2-enal
SMILESC/C=C(/C=O)C1CC(=O)OC(=O)C1
InChIInChI=1S/C9H10O4/c1-2-6(5-10)7-3-8(11)13-9(12)4-7/h2,5,7H,3-4H2,1H3/b6-2-
InChIKeyRFLNUHYJEZWZIP-KXFIGUGUSA-N
XLogP0.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl (4S)-4-((1E)-1-formyl-1-propen-1-yl)-3,4-dihydro-2-oxo-2H-pyran-5-carboxylate
CID 20054903
4-Formyl-3-(formylmethyl)-4-hexenoic acid
CID 59561170
methyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate
CID 10013857
(Z)-3-(1-Formyl-1-propenyl)pentanedioic acid
CID 22394751
(3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid
CID 162974958
(3E,4S)-3-ethylidene-2-oxo-tetrahydropyran-4-carbaldehyde
CID 134816610
methyl 2-[(4R)-3-ethylidene-2-oxooxan-4-yl]acetate
CID 162989246
(E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid
CID 163195358
2-(2,6-Dioxooxan-4-yl)but-2-enal
CID 73321500
4-Formyl-3-(2-oxoethyl)-4-hexenoic acid
CID 72326566
Nuzhenal A
CID 56931976
(3-Ethylidene-2-oxotetrahydropyran-4-yl)-acetic acid methyl ester
CID 74832966

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,6-dioxooxan-4-yl)but-2-enal?
The IUPAC name of (E)-2-(2,6-dioxooxan-4-yl)but-2-enal (CID 16750859) is (E)-2-(2,6-dioxooxan-4-yl)but-2-enal.
What is the SMILES notation for (E)-2-(2,6-dioxooxan-4-yl)but-2-enal?
The canonical SMILES for (E)-2-(2,6-dioxooxan-4-yl)but-2-enal is C/C=C(/C=O)C1CC(=O)OC(=O)C1.
What is the InChIKey of (E)-2-(2,6-dioxooxan-4-yl)but-2-enal?
The InChIKey is RFLNUHYJEZWZIP-KXFIGUGUSA-N. The full InChI is InChI=1S/C9H10O4/c1-2-6(5-10)7-3-8(11)13-9(12)4-7/h2,5,7H,3-4H2,1H3/b6-2-.
What are the key properties of (E)-2-(2,6-dioxooxan-4-yl)but-2-enal?
(E)-2-(2,6-dioxooxan-4-yl)but-2-enal has a molecular weight of 182.18 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,6-dioxooxan-4-yl)but-2-enal is sourced from PubChem (CID 16750859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).