4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione

C20H24O3 — CID 5291593

IUPAC4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
SMILESCC1(C)C(=O)C2(CCCCC2)C(=O)OC1/C=C/c1ccccc1
InChIInChI=1S/C20H24O3/c1-19(2)16(12-11-15-9-5-3-6-10-15)23-18(22)20(17(19)21)13-7-4-8-14-20/h3,5-6,9-12,16H,4,7-8,13-14H2,1-2H3/b12-11+
InChIKeyJDCIBUHMPXHPAP-VAWYXSNFSA-N
MW312.41 g/mol
LogP4.17
Rot. Bonds2

About 4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione

4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione (PubChem CID 5291593) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione.

Molecular Properties

Compound Name4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
PubChem CID5291593
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
SMILESCC1(C)C(=O)C2(CCCCC2)C(=O)OC1/C=C/c1ccccc1
InChIInChI=1S/C20H24O3/c1-19(2)16(12-11-15-9-5-3-6-10-15)23-18(22)20(17(19)21)13-7-4-8-14-20/h3,5-6,9-12,16H,4,7-8,13-14H2,1-2H3/b12-11+
InChIKeyJDCIBUHMPXHPAP-VAWYXSNFSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione?
The IUPAC name of 4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione (CID 5291593) is 4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione.
What is the SMILES notation for 4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione?
The canonical SMILES for 4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione is CC1(C)C(=O)C2(CCCCC2)C(=O)OC1/C=C/c1ccccc1.
What is the InChIKey of 4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione?
The InChIKey is JDCIBUHMPXHPAP-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H24O3/c1-19(2)16(12-11-15-9-5-3-6-10-15)23-18(22)20(17(19)21)13-7-4-8-14-20/h3,5-6,9-12,16H,4,7-8,13-14H2,1-2H3/b12-11+.
What are the key properties of 4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione?
4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione has a molecular weight of 312.41 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione is sourced from PubChem (CID 5291593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).