4-ethyl-3,4,6,7,8-pentamethyl-1-oxo-4a,8a-dihydronaphthalene-2-carboxylic acid;yttrium

C18H24O3Y — CID 59898312

IUPAC4-ethyl-3,4,6,7,8-pentamethyl-1-oxo-4a,8a-dihydronaphthalene-2-carboxylic acid;yttrium
SMILESCCC1(C)C(C)=C(C(=O)O)C(=O)C2C(C)=C(C)C(C)=CC21.[Y]
InChIInChI=1S/C18H24O3.Y/c1-7-18(6)12(5)15(17(20)21)16(19)14-11(4)10(3)9(2)8-13(14)18;/h8,13-14H,7H2,1-6H3,(H,20,21);
InChIKeyAIQYKDZRCHNKGK-UHFFFAOYSA-N
MW377.29 g/mol
LogP3.91
Rot. Bonds2

About 4-ethyl-3,4,6,7,8-pentamethyl-1-oxo-4a,8a-dihydronaphthalene-2-carboxylic acid;yttrium

4-ethyl-3,4,6,7,8-pentamethyl-1-oxo-4a,8a-dihydronaphthalene-2-carboxylic acid;yttrium (PubChem CID 59898312) has the molecular formula C18H24O3Y and a molecular weight of 377.29 g/mol. Its IUPAC name is 4-ethyl-3,4,6,7,8-pentamethyl-1-oxo-4a,8a-dihydronaphthalene-2-carboxylic acid;yttrium.

Molecular Properties

Compound Name4-ethyl-3,4,6,7,8-pentamethyl-1-oxo-4a,8a-dihydronaphthalene-2-carboxylic acid;yttrium
PubChem CID59898312
Molecular FormulaC18H24O3Y
Molecular Weight377.29 g/mol
Exact Mass377.08
IUPAC Name4-ethyl-3,4,6,7,8-pentamethyl-1-oxo-4a,8a-dihydronaphthalene-2-carboxylic acid;yttrium
SMILESCCC1(C)C(C)=C(C(=O)O)C(=O)C2C(C)=C(C)C(C)=CC21.[Y]
InChIInChI=1S/C18H24O3.Y/c1-7-18(6)12(5)15(17(20)21)16(19)14-11(4)10(3)9(2)8-13(14)18;/h8,13-14H,7H2,1-6H3,(H,20,21);
InChIKeyAIQYKDZRCHNKGK-UHFFFAOYSA-N
XLogP3.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,4,6,7,8-pentamethyl-1-oxo-4a,8a-dihydronaphthalene-2-carboxylic acid;yttrium?
The IUPAC name of 4-ethyl-3,4,6,7,8-pentamethyl-1-oxo-4a,8a-dihydronaphthalene-2-carboxylic acid;yttrium (CID 59898312) is 4-ethyl-3,4,6,7,8-pentamethyl-1-oxo-4a,8a-dihydronaphthalene-2-carboxylic acid;yttrium.
What is the SMILES notation for 4-ethyl-3,4,6,7,8-pentamethyl-1-oxo-4a,8a-dihydronaphthalene-2-carboxylic acid;yttrium?
The canonical SMILES for 4-ethyl-3,4,6,7,8-pentamethyl-1-oxo-4a,8a-dihydronaphthalene-2-carboxylic acid;yttrium is CCC1(C)C(C)=C(C(=O)O)C(=O)C2C(C)=C(C)C(C)=CC21.[Y].
What is the InChIKey of 4-ethyl-3,4,6,7,8-pentamethyl-1-oxo-4a,8a-dihydronaphthalene-2-carboxylic acid;yttrium?
The InChIKey is AIQYKDZRCHNKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3.Y/c1-7-18(6)12(5)15(17(20)21)16(19)14-11(4)10(3)9(2)8-13(14)18;/h8,13-14H,7H2,1-6H3,(H,20,21);.
What are the key properties of 4-ethyl-3,4,6,7,8-pentamethyl-1-oxo-4a,8a-dihydronaphthalene-2-carboxylic acid;yttrium?
4-ethyl-3,4,6,7,8-pentamethyl-1-oxo-4a,8a-dihydronaphthalene-2-carboxylic acid;yttrium has a molecular weight of 377.29 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,4,6,7,8-pentamethyl-1-oxo-4a,8a-dihydronaphthalene-2-carboxylic acid;yttrium is sourced from PubChem (CID 59898312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).