4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione

C13H20O5 — CID 162859707

IUPAC4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione
SMILESCOC1CC(=O)CC=CC(O)CC(=O)OC(C)C1
InChIInChI=1S/C13H20O5/c1-9-6-12(17-2)7-10(14)4-3-5-11(15)8-13(16)18-9/h3,5,9,11-12,15H,4,6-8H2,1-2H3
InChIKeyFRGUXEKVISRIEL-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.99
Rot. Bonds1

About 4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione

4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione (PubChem CID 162859707) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione.

Molecular Properties

Compound Name4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione
PubChem CID162859707
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione
SMILESCOC1CC(=O)CC=CC(O)CC(=O)OC(C)C1
InChIInChI=1S/C13H20O5/c1-9-6-12(17-2)7-10(14)4-3-5-11(15)8-13(16)18-9/h3,5,9,11-12,15H,4,6-8H2,1-2H3
InChIKeyFRGUXEKVISRIEL-UHFFFAOYSA-N
XLogP0.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione?
The IUPAC name of 4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione (CID 162859707) is 4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione.
What is the SMILES notation for 4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione?
The canonical SMILES for 4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione is COC1CC(=O)CC=CC(O)CC(=O)OC(C)C1.
What is the InChIKey of 4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione?
The InChIKey is FRGUXEKVISRIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-9-6-12(17-2)7-10(14)4-3-5-11(15)8-13(16)18-9/h3,5,9,11-12,15H,4,6-8H2,1-2H3.
What are the key properties of 4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione?
4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione has a molecular weight of 256.30 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-10-methoxy-12-methyl-1-oxacyclododec-5-ene-2,8-dione is sourced from PubChem (CID 162859707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).