(Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate

C9H11O5- — CID 86745284

IUPAC(Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate
SMILESO=C([O-])/C=C\C(=O)OC1CCCCO1
InChIInChI=1S/C9H12O5/c10-7(11)4-5-8(12)14-9-3-1-2-6-13-9/h4-5,9H,1-3,6H2,(H,10,11)/p-1/b5-4-
InChIKeySCNRMTHVHCTSDL-PLNGDYQASA-M
MW199.18 g/mol
LogP-0.64
Rot. Bonds3

About (Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate

(Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate (PubChem CID 86745284) has the molecular formula C9H11O5- and a molecular weight of 199.18 g/mol. Its IUPAC name is (Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate.

Molecular Properties

Compound Name(Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate
PubChem CID86745284
Molecular FormulaC9H11O5-
Molecular Weight199.18 g/mol
Exact Mass199.06
IUPAC Name(Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate
SMILESO=C([O-])/C=C\C(=O)OC1CCCCO1
InChIInChI=1S/C9H12O5/c10-7(11)4-5-8(12)14-9-3-1-2-6-13-9/h4-5,9H,1-3,6H2,(H,10,11)/p-1/b5-4-
InChIKeySCNRMTHVHCTSDL-PLNGDYQASA-M
XLogP-0.64
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.18
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(oxolan-2-yl) (E)-but-2-enedioate
CID 70212564
5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate
CID 146659879
oxan-2-yl 3-(4-hydroxyphenyl)prop-2-enoate
CID 77389680
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
oxetan-2-yl but-2-enoate
CID 69218762
oxan-2-yl 2-methylbut-2-enoate
CID 68809756
sodium 1-(oxan-2-yloxy)-2-sulfanylethenolate
CID 88737510
[6-[(E)-3-(oxan-2-yloxy)-3-oxoprop-1-enyl]oxan-2-yl] 2-methylprop-2-enoate
CID 146262842
oxan-2-yl 3-[4-(2-hydroxyethoxy)phenyl]prop-2-enoate
CID 77389677
tris(oxan-2-yl) benzene-1,3,5-tricarboxylate
CID 139603181
2,2-dimethyl-3-[3-oxo-3-(oxolan-2-yloxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 70395182
oxan-2-yl 2-bromo-2-methylpropanoate
CID 12570457

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate?
The IUPAC name of (Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate (CID 86745284) is (Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate.
What is the SMILES notation for (Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate?
The canonical SMILES for (Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate is O=C([O-])/C=C\C(=O)OC1CCCCO1.
What is the InChIKey of (Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate?
The InChIKey is SCNRMTHVHCTSDL-PLNGDYQASA-M. The full InChI is InChI=1S/C9H12O5/c10-7(11)4-5-8(12)14-9-3-1-2-6-13-9/h4-5,9H,1-3,6H2,(H,10,11)/p-1/b5-4-.
What are the key properties of (Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate?
(Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate has a molecular weight of 199.18 g/mol, XLogP of -0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(oxan-2-yloxy)-4-oxobut-2-enoate is sourced from PubChem (CID 86745284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).