3-acetyl-5,5,7,8,8-pentamethyl-6,7-dihydronaphthalene-2-carboxylic acid

C18H24O3 — CID 139598201

IUPAC3-acetyl-5,5,7,8,8-pentamethyl-6,7-dihydronaphthalene-2-carboxylic acid
SMILESCC(=O)c1cc2c(cc1C(=O)O)C(C)(C)C(C)CC2(C)C
InChIInChI=1S/C18H24O3/c1-10-9-17(3,4)14-7-12(11(2)19)13(16(20)21)8-15(14)18(10,5)6/h7-8,10H,9H2,1-6H3,(H,20,21)
InChIKeyZJYRQFMLSHFHRD-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.18
Rot. Bonds2

About 3-acetyl-5,5,7,8,8-pentamethyl-6,7-dihydronaphthalene-2-carboxylic acid

3-acetyl-5,5,7,8,8-pentamethyl-6,7-dihydronaphthalene-2-carboxylic acid (PubChem CID 139598201) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-acetyl-5,5,7,8,8-pentamethyl-6,7-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-5,5,7,8,8-pentamethyl-6,7-dihydronaphthalene-2-carboxylic acid
PubChem CID139598201
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name3-acetyl-5,5,7,8,8-pentamethyl-6,7-dihydronaphthalene-2-carboxylic acid
SMILESCC(=O)c1cc2c(cc1C(=O)O)C(C)(C)C(C)CC2(C)C
InChIInChI=1S/C18H24O3/c1-10-9-17(3,4)14-7-12(11(2)19)13(16(20)21)8-15(14)18(10,5)6/h7-8,10H,9H2,1-6H3,(H,20,21)
InChIKeyZJYRQFMLSHFHRD-UHFFFAOYSA-N
XLogP4.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5,5,7,8,8-pentamethyl-6,7-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of 3-acetyl-5,5,7,8,8-pentamethyl-6,7-dihydronaphthalene-2-carboxylic acid (CID 139598201) is 3-acetyl-5,5,7,8,8-pentamethyl-6,7-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-acetyl-5,5,7,8,8-pentamethyl-6,7-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for 3-acetyl-5,5,7,8,8-pentamethyl-6,7-dihydronaphthalene-2-carboxylic acid is CC(=O)c1cc2c(cc1C(=O)O)C(C)(C)C(C)CC2(C)C.
What is the InChIKey of 3-acetyl-5,5,7,8,8-pentamethyl-6,7-dihydronaphthalene-2-carboxylic acid?
The InChIKey is ZJYRQFMLSHFHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-10-9-17(3,4)14-7-12(11(2)19)13(16(20)21)8-15(14)18(10,5)6/h7-8,10H,9H2,1-6H3,(H,20,21).
What are the key properties of 3-acetyl-5,5,7,8,8-pentamethyl-6,7-dihydronaphthalene-2-carboxylic acid?
3-acetyl-5,5,7,8,8-pentamethyl-6,7-dihydronaphthalene-2-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5,5,7,8,8-pentamethyl-6,7-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 139598201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).