[(E)-7-(1,4-dioxaspiro[4.4]nonan-8-yl)-4-methyl-6-oxooct-4-en-2-yl] acetate

C18H28O5 — CID 143907239

IUPAC[(E)-7-(1,4-dioxaspiro[4.4]nonan-8-yl)-4-methyl-6-oxooct-4-en-2-yl] acetate
SMILESCC(=O)OC(C)C/C(C)=C/C(=O)C(C)C1CCC2(C1)OCCO2
InChIInChI=1S/C18H28O5/c1-12(9-13(2)23-15(4)19)10-17(20)14(3)16-5-6-18(11-16)21-7-8-22-18/h10,13-14,16H,5-9,11H2,1-4H3/b12-10+
InChIKeyOJXZTNRVJKFEQF-ZRDIBKRKSA-N
MW324.42 g/mol
LogP3.02
Rot. Bonds6

About [(E)-7-(1,4-dioxaspiro[4.4]nonan-8-yl)-4-methyl-6-oxooct-4-en-2-yl] acetate

[(E)-7-(1,4-dioxaspiro[4.4]nonan-8-yl)-4-methyl-6-oxooct-4-en-2-yl] acetate (PubChem CID 143907239) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(E)-7-(1,4-dioxaspiro[4.4]nonan-8-yl)-4-methyl-6-oxooct-4-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-7-(1,4-dioxaspiro[4.4]nonan-8-yl)-4-methyl-6-oxooct-4-en-2-yl] acetate
PubChem CID143907239
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name[(E)-7-(1,4-dioxaspiro[4.4]nonan-8-yl)-4-methyl-6-oxooct-4-en-2-yl] acetate
SMILESCC(=O)OC(C)C/C(C)=C/C(=O)C(C)C1CCC2(C1)OCCO2
InChIInChI=1S/C18H28O5/c1-12(9-13(2)23-15(4)19)10-17(20)14(3)16-5-6-18(11-16)21-7-8-22-18/h10,13-14,16H,5-9,11H2,1-4H3/b12-10+
InChIKeyOJXZTNRVJKFEQF-ZRDIBKRKSA-N
XLogP3.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-7-(1,4-dioxaspiro[4.4]nonan-8-yl)-4-methyl-6-oxooct-4-en-2-yl] acetate?
The IUPAC name of [(E)-7-(1,4-dioxaspiro[4.4]nonan-8-yl)-4-methyl-6-oxooct-4-en-2-yl] acetate (CID 143907239) is [(E)-7-(1,4-dioxaspiro[4.4]nonan-8-yl)-4-methyl-6-oxooct-4-en-2-yl] acetate.
What is the SMILES notation for [(E)-7-(1,4-dioxaspiro[4.4]nonan-8-yl)-4-methyl-6-oxooct-4-en-2-yl] acetate?
The canonical SMILES for [(E)-7-(1,4-dioxaspiro[4.4]nonan-8-yl)-4-methyl-6-oxooct-4-en-2-yl] acetate is CC(=O)OC(C)C/C(C)=C/C(=O)C(C)C1CCC2(C1)OCCO2.
What is the InChIKey of [(E)-7-(1,4-dioxaspiro[4.4]nonan-8-yl)-4-methyl-6-oxooct-4-en-2-yl] acetate?
The InChIKey is OJXZTNRVJKFEQF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H28O5/c1-12(9-13(2)23-15(4)19)10-17(20)14(3)16-5-6-18(11-16)21-7-8-22-18/h10,13-14,16H,5-9,11H2,1-4H3/b12-10+.
What are the key properties of [(E)-7-(1,4-dioxaspiro[4.4]nonan-8-yl)-4-methyl-6-oxooct-4-en-2-yl] acetate?
[(E)-7-(1,4-dioxaspiro[4.4]nonan-8-yl)-4-methyl-6-oxooct-4-en-2-yl] acetate has a molecular weight of 324.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-(1,4-dioxaspiro[4.4]nonan-8-yl)-4-methyl-6-oxooct-4-en-2-yl] acetate is sourced from PubChem (CID 143907239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).