4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc

C18H24O3Zn — CID 67884276

IUPAC4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)CCC(=O)O)ccc21.[Zn]
InChIInChI=1S/C18H24O3.Zn/c1-17(2)9-10-18(3,4)14-11-12(5-6-13(14)17)15(19)7-8-16(20)21;/h5-6,11H,7-10H2,1-4H3,(H,20,21);
InChIKeyZSDUGIQOXMELAH-UHFFFAOYSA-N
MW353.78 g/mol
LogP4.08
Rot. Bonds4

About 4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc

4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc (PubChem CID 67884276) has the molecular formula C18H24O3Zn and a molecular weight of 353.78 g/mol. Its IUPAC name is 4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc.

Molecular Properties

Compound Name4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc
PubChem CID67884276
Molecular FormulaC18H24O3Zn
Molecular Weight353.78 g/mol
Exact Mass352.10
IUPAC Name4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc
SMILESCC1(C)CCC(C)(C)c2cc(C(=O)CCC(=O)O)ccc21.[Zn]
InChIInChI=1S/C18H24O3.Zn/c1-17(2)9-10-18(3,4)14-11-12(5-6-13(14)17)15(19)7-8-16(20)21;/h5-6,11H,7-10H2,1-4H3,(H,20,21);
InChIKeyZSDUGIQOXMELAH-UHFFFAOYSA-N
XLogP4.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc?
The IUPAC name of 4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc (CID 67884276) is 4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc.
What is the SMILES notation for 4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc?
The canonical SMILES for 4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc is CC1(C)CCC(C)(C)c2cc(C(=O)CCC(=O)O)ccc21.[Zn].
What is the InChIKey of 4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc?
The InChIKey is ZSDUGIQOXMELAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3.Zn/c1-17(2)9-10-18(3,4)14-11-12(5-6-13(14)17)15(19)7-8-16(20)21;/h5-6,11H,7-10H2,1-4H3,(H,20,21);.
What are the key properties of 4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc?
4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc has a molecular weight of 353.78 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid;zinc is sourced from PubChem (CID 67884276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).