[(1S,5S)-5-(methoxymethoxy)-4-oxocyclohex-2-en-1-yl] (3E)-4-methylhexa-3,5-dienoate

C15H20O5 — CID 101057589

IUPAC[(1S,5S)-5-(methoxymethoxy)-4-oxocyclohex-2-en-1-yl] (3E)-4-methylhexa-3,5-dienoate
SMILESC=C/C(C)=C/CC(=O)O[C@@H]1C=CC(=O)[C@@H](OCOC)C1
InChIInChI=1S/C15H20O5/c1-4-11(2)5-8-15(17)20-12-6-7-13(16)14(9-12)19-10-18-3/h4-7,12,14H,1,8-10H2,2-3H3/b11-5+/t12-,14+/m1/s1
InChIKeyXMEYYSLHNXIQIA-LSNOCOLPSA-N
MW280.32 g/mol
LogP1.94
Rot. Bonds7

About [(1S,5S)-5-(methoxymethoxy)-4-oxocyclohex-2-en-1-yl] (3E)-4-methylhexa-3,5-dienoate

[(1S,5S)-5-(methoxymethoxy)-4-oxocyclohex-2-en-1-yl] (3E)-4-methylhexa-3,5-dienoate (PubChem CID 101057589) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is [(1S,5S)-5-(methoxymethoxy)-4-oxocyclohex-2-en-1-yl] (3E)-4-methylhexa-3,5-dienoate.

Molecular Properties

Compound Name[(1S,5S)-5-(methoxymethoxy)-4-oxocyclohex-2-en-1-yl] (3E)-4-methylhexa-3,5-dienoate
PubChem CID101057589
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name[(1S,5S)-5-(methoxymethoxy)-4-oxocyclohex-2-en-1-yl] (3E)-4-methylhexa-3,5-dienoate
SMILESC=C/C(C)=C/CC(=O)O[C@@H]1C=CC(=O)[C@@H](OCOC)C1
InChIInChI=1S/C15H20O5/c1-4-11(2)5-8-15(17)20-12-6-7-13(16)14(9-12)19-10-18-3/h4-7,12,14H,1,8-10H2,2-3H3/b11-5+/t12-,14+/m1/s1
InChIKeyXMEYYSLHNXIQIA-LSNOCOLPSA-N
XLogP1.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,5S)-5-(methoxymethoxy)-4-oxocyclohex-2-en-1-yl] (3E)-4-methylhexa-3,5-dienoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-5-(methoxymethoxy)-4-oxocyclohex-2-en-1-yl] (3E)-4-methylhexa-3,5-dienoate?
The IUPAC name of [(1S,5S)-5-(methoxymethoxy)-4-oxocyclohex-2-en-1-yl] (3E)-4-methylhexa-3,5-dienoate (CID 101057589) is [(1S,5S)-5-(methoxymethoxy)-4-oxocyclohex-2-en-1-yl] (3E)-4-methylhexa-3,5-dienoate.
What is the SMILES notation for [(1S,5S)-5-(methoxymethoxy)-4-oxocyclohex-2-en-1-yl] (3E)-4-methylhexa-3,5-dienoate?
The canonical SMILES for [(1S,5S)-5-(methoxymethoxy)-4-oxocyclohex-2-en-1-yl] (3E)-4-methylhexa-3,5-dienoate is C=C/C(C)=C/CC(=O)O[C@@H]1C=CC(=O)[C@@H](OCOC)C1.
What is the InChIKey of [(1S,5S)-5-(methoxymethoxy)-4-oxocyclohex-2-en-1-yl] (3E)-4-methylhexa-3,5-dienoate?
The InChIKey is XMEYYSLHNXIQIA-LSNOCOLPSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-11(2)5-8-15(17)20-12-6-7-13(16)14(9-12)19-10-18-3/h4-7,12,14H,1,8-10H2,2-3H3/b11-5+/t12-,14+/m1/s1.
What are the key properties of [(1S,5S)-5-(methoxymethoxy)-4-oxocyclohex-2-en-1-yl] (3E)-4-methylhexa-3,5-dienoate?
[(1S,5S)-5-(methoxymethoxy)-4-oxocyclohex-2-en-1-yl] (3E)-4-methylhexa-3,5-dienoate has a molecular weight of 280.32 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-5-(methoxymethoxy)-4-oxocyclohex-2-en-1-yl] (3E)-4-methylhexa-3,5-dienoate is sourced from PubChem (CID 101057589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).