methyl 2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate

C16H24O4 — CID 11818335

IUPACmethyl 2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate
SMILESCOC(=O)C1(O)C(C(C)=O)C(C)(C)C12CC=C(C)CC2
InChIInChI=1S/C16H24O4/c1-10-6-8-15(9-7-10)14(3,4)12(11(2)17)16(15,19)13(18)20-5/h6,12,19H,7-9H2,1-5H3
InChIKeyAJGUMCZDXHZUHL-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.25
Rot. Bonds2

About methyl 2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate

methyl 2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate (PubChem CID 11818335) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate
PubChem CID11818335
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate
SMILESCOC(=O)C1(O)C(C(C)=O)C(C)(C)C12CC=C(C)CC2
InChIInChI=1S/C16H24O4/c1-10-6-8-15(9-7-10)14(3,4)12(11(2)17)16(15,19)13(18)20-5/h6,12,19H,7-9H2,1-5H3
InChIKeyAJGUMCZDXHZUHL-UHFFFAOYSA-N
XLogP2.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate?
The IUPAC name of methyl 2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate (CID 11818335) is methyl 2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate.
What is the SMILES notation for methyl 2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate?
The canonical SMILES for methyl 2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate is COC(=O)C1(O)C(C(C)=O)C(C)(C)C12CC=C(C)CC2.
What is the InChIKey of methyl 2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate?
The InChIKey is AJGUMCZDXHZUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-10-6-8-15(9-7-10)14(3,4)12(11(2)17)16(15,19)13(18)20-5/h6,12,19H,7-9H2,1-5H3.
What are the key properties of methyl 2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate?
methyl 2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-hydroxy-1,1,7-trimethylspiro[3.5]non-7-ene-3-carboxylate is sourced from PubChem (CID 11818335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).