8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid

C17H22O2 — CID 22571551

IUPAC8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid
SMILESCC(C)(C)C1=CCC(C)(C)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H22O2/c1-16(2,3)13-8-9-17(4,5)14-7-6-11(15(18)19)10-12(13)14/h6-8,10H,9H2,1-5H3,(H,18,19)
InChIKeyMFKDOVUMGRCDFF-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.50
Rot. Bonds1

About 8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid

8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid (PubChem CID 22571551) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid
PubChem CID22571551
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid
SMILESCC(C)(C)C1=CCC(C)(C)c2ccc(C(=O)O)cc21
InChIInChI=1S/C17H22O2/c1-16(2,3)13-8-9-17(4,5)14-7-6-11(15(18)19)10-12(13)14/h6-8,10H,9H2,1-5H3,(H,18,19)
InChIKeyMFKDOVUMGRCDFF-UHFFFAOYSA-N
XLogP4.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid
CID 54053642
6-[(8-tert-butyl-5,5-dimethyl-6H-naphthalen-2-yl)-ethylamino]pyridine-3-carboxylic acid
CID 10177699
4-[1-[5,5-dimethyl-8-(1-phenylethenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
CID 18353472
4-[[(5,5,8-trimethyl-6H-naphthalen-2-yl)amino]methyl]benzoic acid
CID 69196527
4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid
CID 22323786
4-tert-butyl-6-methoxy-1,1,7-trimethyl-2H-naphthalene
CID 22218198
4-[2-[8-(3,3-dimethylpent-1-enyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethenyl]benzoic acid
CID 90996188
4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
CID 70148737
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)methylamino]-3-methylbenzoic acid
CID 69195071
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid
CID 15485314
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid
CID 177372379
4-[(E)-2-[5,5-dimethyl-8-(trifluoromethylsulfonyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
CID 70293178

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid?
The IUPAC name of 8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid (CID 22571551) is 8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid?
The canonical SMILES for 8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid is CC(C)(C)C1=CCC(C)(C)c2ccc(C(=O)O)cc21.
What is the InChIKey of 8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid?
The InChIKey is MFKDOVUMGRCDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-16(2,3)13-8-9-17(4,5)14-7-6-11(15(18)19)10-12(13)14/h6-8,10H,9H2,1-5H3,(H,18,19).
What are the key properties of 8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid?
8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid has a molecular weight of 258.36 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 22571551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).