1,4-dioxadispiro[4.0.66.55]heptadec-10-en-7-one

C15H22O3 — CID 11043168

IUPAC1,4-dioxadispiro[4.0.66.55]heptadec-10-en-7-one
SMILESO=C1CCC=CCC12CCCCCC21OCCO1
InChIInChI=1S/C15H22O3/c16-13-7-3-1-4-8-14(13)9-5-2-6-10-15(14)17-11-12-18-15/h1,4H,2-3,5-12H2
InChIKeyQQIDHOMKUQZJKX-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.99
Rot. Bonds

About 1,4-dioxadispiro[4.0.66.55]heptadec-10-en-7-one

1,4-dioxadispiro[4.0.66.55]heptadec-10-en-7-one (PubChem CID 11043168) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1,4-dioxadispiro[4.0.66.55]heptadec-10-en-7-one.

Molecular Properties

Compound Name1,4-dioxadispiro[4.0.66.55]heptadec-10-en-7-one
PubChem CID11043168
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name1,4-dioxadispiro[4.0.66.55]heptadec-10-en-7-one
SMILESO=C1CCC=CCC12CCCCCC21OCCO1
InChIInChI=1S/C15H22O3/c16-13-7-3-1-4-8-14(13)9-5-2-6-10-15(14)17-11-12-18-15/h1,4H,2-3,5-12H2
InChIKeyQQIDHOMKUQZJKX-UHFFFAOYSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,4-dioxadispiro[4.0.66.55]heptadec-10-en-7-one?
The IUPAC name of 1,4-dioxadispiro[4.0.66.55]heptadec-10-en-7-one (CID 11043168) is 1,4-dioxadispiro[4.0.66.55]heptadec-10-en-7-one.
What is the SMILES notation for 1,4-dioxadispiro[4.0.66.55]heptadec-10-en-7-one?
The canonical SMILES for 1,4-dioxadispiro[4.0.66.55]heptadec-10-en-7-one is O=C1CCC=CCC12CCCCCC21OCCO1.
What is the InChIKey of 1,4-dioxadispiro[4.0.66.55]heptadec-10-en-7-one?
The InChIKey is QQIDHOMKUQZJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c16-13-7-3-1-4-8-14(13)9-5-2-6-10-15(14)17-11-12-18-15/h1,4H,2-3,5-12H2.
What are the key properties of 1,4-dioxadispiro[4.0.66.55]heptadec-10-en-7-one?
1,4-dioxadispiro[4.0.66.55]heptadec-10-en-7-one has a molecular weight of 250.34 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxadispiro[4.0.66.55]heptadec-10-en-7-one is sourced from PubChem (CID 11043168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).