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

C18H21ClO3 — CID 573672

IUPAC3-(4-chlorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
SMILESCC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClO3/c1-17(2)14(12-6-8-13(19)9-7-12)22-16(21)18(15(17)20)10-4-3-5-11-18/h6-9,14H,3-5,10-11H2,1-2H3
InChIKeyNPEQEJBUAHXKID-UHFFFAOYSA-N
MW320.82 g/mol
LogP4.48
Rot. Bonds1

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

3-(4-chlorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione (PubChem CID 573672) has the molecular formula C18H21ClO3 and a molecular weight of 320.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
PubChem CID573672
Molecular FormulaC18H21ClO3
Molecular Weight320.82 g/mol
Exact Mass320.12
IUPAC Name3-(4-chlorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
SMILESCC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClO3/c1-17(2)14(12-6-8-13(19)9-7-12)22-16(21)18(15(17)20)10-4-3-5-11-18/h6-9,14H,3-5,10-11H2,1-2H3
InChIKeyNPEQEJBUAHXKID-UHFFFAOYSA-N
XLogP4.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.48
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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Related Compounds

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CID 573510
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CID 2893981
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CID 2940482
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CID 551068
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CID 573406
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CID 573487
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CID 573696
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CID 2893816
CID 2893816

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione (CID 573672) is 3-(4-chlorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione is CC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione?
The InChIKey is NPEQEJBUAHXKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO3/c1-17(2)14(12-6-8-13(19)9-7-12)22-16(21)18(15(17)20)10-4-3-5-11-18/h6-9,14H,3-5,10-11H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione?
3-(4-chlorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione has a molecular weight of 320.82 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione is sourced from PubChem (CID 573672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).