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

Name: 3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₂₀O₃ — CID 116922913

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
PubChem CID	116922913
Molecular Formula	C₁₆H₂₀O₃
Molecular Weight	260.33 g/mol
Exact Mass	260.14
IUPAC Name	3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
SMILES	CC(C)C(C(=O)O)C(=O)c1ccc2c(c1)CCCC2
InChI	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)
InChIKey	DAGZFOPRXHNCHJ-UHFFFAOYSA-N
XLogP	3.10
TPSA	54.37 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	19
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	260.33
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 116922913 — identifiers, structure, computed properties (public domain)

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