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

C19H24O4 — CID 573670

IUPAC1-(4-methoxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
SMILESCOc1ccc(C2OC(=O)C(C)(C)C(=O)C23CCCCC3)cc1
InChIInChI=1S/C19H24O4/c1-18(2)16(20)19(11-5-4-6-12-19)15(23-17(18)21)13-7-9-14(22-3)10-8-13/h7-10,15H,4-6,11-12H2,1-3H3
InChIKeyCTWYYMJKFSMXJD-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.84
Rot. Bonds2

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

1-(4-methoxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione (PubChem CID 573670) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
PubChem CID573670
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name1-(4-methoxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
SMILESCOc1ccc(C2OC(=O)C(C)(C)C(=O)C23CCCCC3)cc1
InChIInChI=1S/C19H24O4/c1-18(2)16(20)19(11-5-4-6-12-19)15(23-17(18)21)13-7-9-14(22-3)10-8-13/h7-10,15H,4-6,11-12H2,1-3H3
InChIKeyCTWYYMJKFSMXJD-UHFFFAOYSA-N
XLogP3.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(4-methoxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione?
The IUPAC name of 1-(4-methoxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione (CID 573670) is 1-(4-methoxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione.
What is the SMILES notation for 1-(4-methoxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione?
The canonical SMILES for 1-(4-methoxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione is COc1ccc(C2OC(=O)C(C)(C)C(=O)C23CCCCC3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione?
The InChIKey is CTWYYMJKFSMXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-18(2)16(20)19(11-5-4-6-12-19)15(23-17(18)21)13-7-9-14(22-3)10-8-13/h7-10,15H,4-6,11-12H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione?
1-(4-methoxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione has a molecular weight of 316.40 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione is sourced from PubChem (CID 573670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).