2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid

C15H18O3 — CID 116922813

IUPAC2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
SMILESCCC(C(=O)O)C(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C15H18O3/c1-2-13(15(17)18)14(16)12-8-7-10-5-3-4-6-11(10)9-12/h7-9,13H,2-6H2,1H3,(H,17,18)
InChIKeyHTYHPNQJGUSYBL-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.86
Rot. Bonds4

About 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid

2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid (PubChem CID 116922813) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid.

Molecular Properties

Compound Name2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
PubChem CID116922813
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
SMILESCCC(C(=O)O)C(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C15H18O3/c1-2-13(15(17)18)14(16)12-8-7-10-5-3-4-6-11(10)9-12/h7-9,13H,2-6H2,1H3,(H,17,18)
InChIKeyHTYHPNQJGUSYBL-UHFFFAOYSA-N
XLogP2.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[1-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]amino]butanoic acid
CID 82100355
3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
CID 116922913
2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanenitrile
CID 116923667
2-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 43160270
3-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 114873964
2-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)butanoic acid
CID 115185813
2-(2,3-dihydro-1H-indene-5-carbonyl)butanenitrile
CID 43670549
2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
CID 70167994
1-(2,3-dihydro-1H-inden-5-yl)-3-methylpentan-1-one
CID 114873977
N-[(2S)-butan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 95358601
5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene-3-carboxylic acid
CID 163567467
2-amino-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one;hydrochloride
CID 171323399

Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid?
The IUPAC name of 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid (CID 116922813) is 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid.
What is the SMILES notation for 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid?
The canonical SMILES for 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid is CCC(C(=O)O)C(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid?
The InChIKey is HTYHPNQJGUSYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-2-13(15(17)18)14(16)12-8-7-10-5-3-4-6-11(10)9-12/h7-9,13H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid?
2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid is sourced from PubChem (CID 116922813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).