(E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid

C13H20O5 — CID 10634810

IUPAC(E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid
SMILESCC(CCC(=O)/C=C/C(=O)O)OC1CCCCO1
InChIInChI=1S/C13H20O5/c1-10(18-13-4-2-3-9-17-13)5-6-11(14)7-8-12(15)16/h7-8,10,13H,2-6,9H2,1H3,(H,15,16)/b8-7+
InChIKeyMRVBPCFUKSELDT-BQYQJAHWSA-N
MW256.30 g/mol
LogP1.91
Rot. Bonds7

About (E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid

(E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid (PubChem CID 10634810) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid.

Molecular Properties

Compound Name(E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid
PubChem CID10634810
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid
SMILESCC(CCC(=O)/C=C/C(=O)O)OC1CCCCO1
InChIInChI=1S/C13H20O5/c1-10(18-13-4-2-3-9-17-13)5-6-11(14)7-8-12(15)16/h7-8,10,13H,2-6,9H2,1H3,(H,15,16)/b8-7+
InChIKeyMRVBPCFUKSELDT-BQYQJAHWSA-N
XLogP1.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4S)-4-[(2S)-oxan-2-yl]oxypentanoate
CID 11746035
(E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid
CID 10823217
3-(oxan-2-yloxy)butanoic acid
CID 14279636
(3S)-3-(oxan-2-yloxy)butan-1-ol
CID 15019404
(2S)-2-hept-6-en-2-yloxyoxane
CID 139755185
(3R)-3-[(2R)-oxan-2-yl]oxybutan-1-amine
CID 98010101
(E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid
CID 10491305
(E,4R)-8-(oxan-2-yloxy)non-2-en-4-ol
CID 25147334
(Z)-6-(oxan-2-yloxy)non-2-enoic acid
CID 101108345
(10R)-1,10-bis(oxan-2-yloxy)undecan-6-one
CID 71407763
(2S)-2-amino-3-[(3R)-3-(oxan-2-yloxy)butoxy]propanoic acid
CID 154928929
methyl (E,11R)-11-(oxan-2-yloxy)dodec-2-enoate
CID 10638872

Frequently Asked Questions

What is the IUPAC name of (E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid?
The IUPAC name of (E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid (CID 10634810) is (E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid.
What is the SMILES notation for (E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid?
The canonical SMILES for (E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid is CC(CCC(=O)/C=C/C(=O)O)OC1CCCCO1.
What is the InChIKey of (E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid?
The InChIKey is MRVBPCFUKSELDT-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H20O5/c1-10(18-13-4-2-3-9-17-13)5-6-11(14)7-8-12(15)16/h7-8,10,13H,2-6,9H2,1H3,(H,15,16)/b8-7+.
What are the key properties of (E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid?
(E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid has a molecular weight of 256.30 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid is sourced from PubChem (CID 10634810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).