1-tert-butyl-3,4-dihydronaphthalene-2-carboxylic acid

C15H18O2 — CID 115057843

IUPAC1-tert-butyl-3,4-dihydronaphthalene-2-carboxylic acid
SMILESCC(C)(C)C1=C(C(=O)O)CCc2ccccc21
InChIInChI=1S/C15H18O2/c1-15(2,3)13-11-7-5-4-6-10(11)8-9-12(13)14(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyVPCFYKPXEDEXMK-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.52
Rot. Bonds1

About 1-tert-butyl-3,4-dihydronaphthalene-2-carboxylic acid

1-tert-butyl-3,4-dihydronaphthalene-2-carboxylic acid (PubChem CID 115057843) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-tert-butyl-3,4-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-3,4-dihydronaphthalene-2-carboxylic acid
PubChem CID115057843
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name1-tert-butyl-3,4-dihydronaphthalene-2-carboxylic acid
SMILESCC(C)(C)C1=C(C(=O)O)CCc2ccccc21
InChIInChI=1S/C15H18O2/c1-15(2,3)13-11-7-5-4-6-10(11)8-9-12(13)14(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyVPCFYKPXEDEXMK-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-tert-butyl-7-methyl-3,4-dihydronaphthalene-2-carboxylic acid
CID 115057846
1-tert-butyl-5-methyl-3,4-dihydronaphthalene-2-carboxylic acid
CID 115057879
1-tert-butyl-5-fluoro-3,4-dihydronaphthalene-2-carboxylic acid
CID 115057882
9,10-dihydrophenanthrene;ethane
CID 143759681
2,3-dihydroindene-1-thione;ethane
CID 142140670
cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid
CID 54208574
2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one
CID 14738347
1-(1-trimethylsilyloxy-3,4-dihydronaphthalen-2-yl)ethanone
CID 86033686
9,10-dihydrophenanthrene;methane
CID 174728506
tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460
2-(1-hydroxy-3,4-dihydronaphthalen-2-yl)acetic acid
CID 135204848
4,4-dideuterio-3H-naphthalene-1,2-dicarboxylic acid
CID 175705427

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,4-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of 1-tert-butyl-3,4-dihydronaphthalene-2-carboxylic acid (CID 115057843) is 1-tert-butyl-3,4-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-3,4-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for 1-tert-butyl-3,4-dihydronaphthalene-2-carboxylic acid is CC(C)(C)C1=C(C(=O)O)CCc2ccccc21.
What is the InChIKey of 1-tert-butyl-3,4-dihydronaphthalene-2-carboxylic acid?
The InChIKey is VPCFYKPXEDEXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-15(2,3)13-11-7-5-4-6-10(11)8-9-12(13)14(16)17/h4-7H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 1-tert-butyl-3,4-dihydronaphthalene-2-carboxylic acid?
1-tert-butyl-3,4-dihydronaphthalene-2-carboxylic acid has a molecular weight of 230.31 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,4-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 115057843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).