[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methyl-1-(2-oxocyclopentyl)penta-2,4-dienyl] acetate

C19H28O5 — CID 10520870

IUPAC[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methyl-1-(2-oxocyclopentyl)penta-2,4-dienyl] acetate
SMILESCC(=O)OC(/C=C/C(C)=C/C1OCC(C)(C)CO1)C1CCCC1=O
InChIInChI=1S/C19H28O5/c1-13(10-18-22-11-19(3,4)12-23-18)8-9-17(24-14(2)20)15-6-5-7-16(15)21/h8-10,15,17-18H,5-7,11-12H2,1-4H3/b9-8+,13-10+
InChIKeyVVZLJWMDTMUERT-PEGOPYGQSA-N
MW336.43 g/mol
LogP3.19
Rot. Bonds5

About [(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methyl-1-(2-oxocyclopentyl)penta-2,4-dienyl] acetate

[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methyl-1-(2-oxocyclopentyl)penta-2,4-dienyl] acetate (PubChem CID 10520870) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methyl-1-(2-oxocyclopentyl)penta-2,4-dienyl] acetate.

Molecular Properties

Compound Name[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methyl-1-(2-oxocyclopentyl)penta-2,4-dienyl] acetate
PubChem CID10520870
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methyl-1-(2-oxocyclopentyl)penta-2,4-dienyl] acetate
SMILESCC(=O)OC(/C=C/C(C)=C/C1OCC(C)(C)CO1)C1CCCC1=O
InChIInChI=1S/C19H28O5/c1-13(10-18-22-11-19(3,4)12-23-18)8-9-17(24-14(2)20)15-6-5-7-16(15)21/h8-10,15,17-18H,5-7,11-12H2,1-4H3/b9-8+,13-10+
InChIKeyVVZLJWMDTMUERT-PEGOPYGQSA-N
XLogP3.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-7-[(1R)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 68139687
ethyl 2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentane-1-carboxylate
CID 153784685
2-[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-hydroxy-4-methylpenta-2,4-dienyl]cyclopentan-1-one
CID 10732564
methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate
CID 11383726

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methyl-1-(2-oxocyclopentyl)penta-2,4-dienyl] acetate?
The IUPAC name of [(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methyl-1-(2-oxocyclopentyl)penta-2,4-dienyl] acetate (CID 10520870) is [(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methyl-1-(2-oxocyclopentyl)penta-2,4-dienyl] acetate.
What is the SMILES notation for [(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methyl-1-(2-oxocyclopentyl)penta-2,4-dienyl] acetate?
The canonical SMILES for [(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methyl-1-(2-oxocyclopentyl)penta-2,4-dienyl] acetate is CC(=O)OC(/C=C/C(C)=C/C1OCC(C)(C)CO1)C1CCCC1=O.
What is the InChIKey of [(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methyl-1-(2-oxocyclopentyl)penta-2,4-dienyl] acetate?
The InChIKey is VVZLJWMDTMUERT-PEGOPYGQSA-N. The full InChI is InChI=1S/C19H28O5/c1-13(10-18-22-11-19(3,4)12-23-18)8-9-17(24-14(2)20)15-6-5-7-16(15)21/h8-10,15,17-18H,5-7,11-12H2,1-4H3/b9-8+,13-10+.
What are the key properties of [(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methyl-1-(2-oxocyclopentyl)penta-2,4-dienyl] acetate?
[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methyl-1-(2-oxocyclopentyl)penta-2,4-dienyl] acetate has a molecular weight of 336.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methyl-1-(2-oxocyclopentyl)penta-2,4-dienyl] acetate is sourced from PubChem (CID 10520870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).