(E)-4-[(1E)-cycloocten-1-yl]oxy-4-oxobut-2-enoic acid

C12H16O4 — CID 23073688

IUPAC(E)-4-[(1E)-cycloocten-1-yl]oxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)O/C1=C/CCCCCC1
InChIInChI=1S/C12H16O4/c13-11(14)8-9-12(15)16-10-6-4-2-1-3-5-7-10/h6,8-9H,1-5,7H2,(H,13,14)/b9-8+,10-6+
InChIKeyGTBYLKGSBYGOSJ-JSAGYHNASA-N
MW224.26 g/mol
LogP2.41
Rot. Bonds3

About (E)-4-[(1E)-cycloocten-1-yl]oxy-4-oxobut-2-enoic acid

(E)-4-[(1E)-cycloocten-1-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 23073688) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (E)-4-[(1E)-cycloocten-1-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1E)-cycloocten-1-yl]oxy-4-oxobut-2-enoic acid
PubChem CID23073688
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(E)-4-[(1E)-cycloocten-1-yl]oxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)O/C1=C/CCCCCC1
InChIInChI=1S/C12H16O4/c13-11(14)8-9-12(15)16-10-6-4-2-1-3-5-7-10/h6,8-9H,1-5,7H2,(H,13,14)/b9-8+,10-6+
InChIKeyGTBYLKGSBYGOSJ-JSAGYHNASA-N
XLogP2.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dicyclododecen-1-yl butanedioate
CID 70131670
cycloocten-1-yl benzoate
CID 85420159
3-[(1E)-cycloocten-1-yl]prop-2-enoic acid
CID 70063613
(E)-4-cyclohexa-1,4-dien-1-yloxy-4-oxobut-2-enoic acid
CID 70607742
cyclopenten-1-yl acetate
CID 4640893
cyclohexen-1-yl N-benzylcarbamate
CID 175063229
2,2,2-tris[[(1E)-cyclodecen-1-yl]oxy]ethyl prop-2-enoate
CID 141263807
(1E)-1-methoxycyclotridecene
CID 5463530
(1E)-1-methoxycyclotetradecene
CID 164771746
mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
1-[1-(cyclopenten-1-yloxy)prop-1-enoxy]cyclopentene
CID 175732932
cyclohexen-1-yl hypoiodite
CID 145005942

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1E)-cycloocten-1-yl]oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(1E)-cycloocten-1-yl]oxy-4-oxobut-2-enoic acid (CID 23073688) is (E)-4-[(1E)-cycloocten-1-yl]oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(1E)-cycloocten-1-yl]oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(1E)-cycloocten-1-yl]oxy-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)O/C1=C/CCCCCC1.
What is the InChIKey of (E)-4-[(1E)-cycloocten-1-yl]oxy-4-oxobut-2-enoic acid?
The InChIKey is GTBYLKGSBYGOSJ-JSAGYHNASA-N. The full InChI is InChI=1S/C12H16O4/c13-11(14)8-9-12(15)16-10-6-4-2-1-3-5-7-10/h6,8-9H,1-5,7H2,(H,13,14)/b9-8+,10-6+.
What are the key properties of (E)-4-[(1E)-cycloocten-1-yl]oxy-4-oxobut-2-enoic acid?
(E)-4-[(1E)-cycloocten-1-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1E)-cycloocten-1-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 23073688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).