2-tert-butyl-1,2,3,4-tetrahydroanthracene-9-carboxylic acid

C19H22O2 — CID 4088431

IUPAC2-tert-butyl-1,2,3,4-tetrahydroanthracene-9-carboxylic acid
SMILESCC(C)(C)C1CCc2cc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C19H22O2/c1-19(2,3)14-9-8-13-10-12-6-4-5-7-15(12)17(18(20)21)16(13)11-14/h4-7,10,14H,8-9,11H2,1-3H3,(H,20,21)
InChIKeyKCMUOSAUMTXTLA-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.69
Rot. Bonds1

About 2-tert-butyl-1,2,3,4-tetrahydroanthracene-9-carboxylic acid

2-tert-butyl-1,2,3,4-tetrahydroanthracene-9-carboxylic acid (PubChem CID 4088431) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-tert-butyl-1,2,3,4-tetrahydroanthracene-9-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1,2,3,4-tetrahydroanthracene-9-carboxylic acid
PubChem CID4088431
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name2-tert-butyl-1,2,3,4-tetrahydroanthracene-9-carboxylic acid
SMILESCC(C)(C)C1CCc2cc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C19H22O2/c1-19(2,3)14-9-8-13-10-12-6-4-5-7-15(12)17(18(20)21)16(13)11-14/h4-7,10,14H,8-9,11H2,1-3H3,(H,20,21)
InChIKeyKCMUOSAUMTXTLA-UHFFFAOYSA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,2,3,4-tetrahydroanthracene-9-carboxylic acid?
The IUPAC name of 2-tert-butyl-1,2,3,4-tetrahydroanthracene-9-carboxylic acid (CID 4088431) is 2-tert-butyl-1,2,3,4-tetrahydroanthracene-9-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1,2,3,4-tetrahydroanthracene-9-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1,2,3,4-tetrahydroanthracene-9-carboxylic acid is CC(C)(C)C1CCc2cc3ccccc3c(C(=O)O)c2C1.
What is the InChIKey of 2-tert-butyl-1,2,3,4-tetrahydroanthracene-9-carboxylic acid?
The InChIKey is KCMUOSAUMTXTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-19(2,3)14-9-8-13-10-12-6-4-5-7-15(12)17(18(20)21)16(13)11-14/h4-7,10,14H,8-9,11H2,1-3H3,(H,20,21).
What are the key properties of 2-tert-butyl-1,2,3,4-tetrahydroanthracene-9-carboxylic acid?
2-tert-butyl-1,2,3,4-tetrahydroanthracene-9-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,2,3,4-tetrahydroanthracene-9-carboxylic acid is sourced from PubChem (CID 4088431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).