(E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid

C11H16O5 — CID 10823217

IUPAC(E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid
SMILESCC(OC1CCCCO1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C11H16O5/c1-8(9(12)5-6-10(13)14)16-11-4-2-3-7-15-11/h5-6,8,11H,2-4,7H2,1H3,(H,13,14)/b6-5+
InChIKeyLZDHOYJJWADTIL-AATRIKPKSA-N
MW228.24 g/mol
LogP1.13
Rot. Bonds5

About (E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid

(E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid (PubChem CID 10823217) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid
PubChem CID10823217
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid
SMILESCC(OC1CCCCO1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C11H16O5/c1-8(9(12)5-6-10(13)14)16-11-4-2-3-7-15-11/h5-6,8,11H,2-4,7H2,1H3,(H,13,14)/b6-5+
InChIKeyLZDHOYJJWADTIL-AATRIKPKSA-N
XLogP1.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(oxan-2-yloxy)propanoic acid
CID 542280
(E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid
CID 10634810
(E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid
CID 10491305
(3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one
CID 11506704
(2R)-1-morpholin-4-yl-2-[(2R)-oxan-2-yl]oxypropan-1-one
CID 92982714
3-(oxan-2-yloxy)butanoic acid
CID 14279636
(Z)-6-(oxan-2-yloxy)non-2-enoic acid
CID 101108345
2-[(2S)-but-3-en-2-yl]oxyoxane
CID 11019115
[(2R,3S)-1-hydroxy-3-(oxan-2-yloxy)butan-2-yl]carbamic acid
CID 90284220
1-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propan-1-one
CID 16662814
1-(2,5-difluorophenyl)-2-[(2R)-oxan-2-yl]oxypropan-1-one
CID 118421064
2-butan-2-yloxyoxane
CID 559028

Frequently Asked Questions

What is the IUPAC name of (E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid?
The IUPAC name of (E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid (CID 10823217) is (E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid.
What is the SMILES notation for (E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid?
The canonical SMILES for (E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid is CC(OC1CCCCO1)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid?
The InChIKey is LZDHOYJJWADTIL-AATRIKPKSA-N. The full InChI is InChI=1S/C11H16O5/c1-8(9(12)5-6-10(13)14)16-11-4-2-3-7-15-11/h5-6,8,11H,2-4,7H2,1H3,(H,13,14)/b6-5+.
What are the key properties of (E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid?
(E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid has a molecular weight of 228.24 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid is sourced from PubChem (CID 10823217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).