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

C16H20O3 — CID 116922913

IUPAC3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
SMILESCC(C)C(C(=O)O)C(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C16H20O3/c1-10(2)14(16(18)19)15(17)13-8-7-11-5-3-4-6-12(11)9-13/h7-10,14H,3-6H2,1-2H3,(H,18,19)
InChIKeyDAGZFOPRXHNCHJ-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.10
Rot. Bonds4

About 3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid

3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid (PubChem CID 116922913) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
PubChem CID116922913
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
SMILESCC(C)C(C(=O)O)C(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C16H20O3/c1-10(2)14(16(18)19)15(17)13-8-7-11-5-3-4-6-12(11)9-13/h7-10,14H,3-6H2,1-2H3,(H,18,19)
InChIKeyDAGZFOPRXHNCHJ-UHFFFAOYSA-N
XLogP3.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
CID 116922813
2-amino-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one;hydrochloride
CID 171323399
2-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 43160270
2-methyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoic acid
CID 70167994
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-tetrahydronaphthalen-2-yl)butanoic acid
CID 20556031
5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene-3-carboxylic acid
CID 163567467
4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid
CID 20509536
3-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 114873964
3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 43467734
ethane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 123573357
(2R)-4-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)pentanoic acid
CID 78975834

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid?
The IUPAC name of 3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid (CID 116922913) is 3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid is CC(C)C(C(=O)O)C(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of 3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid?
The InChIKey is DAGZFOPRXHNCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-10(2)14(16(18)19)15(17)13-8-7-11-5-3-4-6-12(11)9-13/h7-10,14H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid?
3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid has a molecular weight of 260.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid is sourced from PubChem (CID 116922913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).