2-(4-methoxyphenyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one

C16H18O4 — CID 752492

IUPAC2-(4-methoxyphenyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESCOc1ccc(C2=CC(=O)OC3(CCCCC3)O2)cc1
InChIInChI=1S/C16H18O4/c1-18-13-7-5-12(6-8-13)14-11-15(17)20-16(19-14)9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3
InChIKeyATEZXOSCMVUDMR-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.27
Rot. Bonds2

About 2-(4-methoxyphenyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one

2-(4-methoxyphenyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one (PubChem CID 752492) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one
PubChem CID752492
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name2-(4-methoxyphenyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESCOc1ccc(C2=CC(=O)OC3(CCCCC3)O2)cc1
InChIInChI=1S/C16H18O4/c1-18-13-7-5-12(6-8-13)14-11-15(17)20-16(19-14)9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3
InChIKeyATEZXOSCMVUDMR-UHFFFAOYSA-N
XLogP3.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one (CID 752492) is 2-(4-methoxyphenyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one is COc1ccc(C2=CC(=O)OC3(CCCCC3)O2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The InChIKey is ATEZXOSCMVUDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-18-13-7-5-12(6-8-13)14-11-15(17)20-16(19-14)9-3-2-4-10-16/h5-8,11H,2-4,9-10H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one?
2-(4-methoxyphenyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one has a molecular weight of 274.32 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1,5-dioxaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 752492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).