6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid

C16H20O3 — CID 18623264

IUPAC6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid
SMILESO=C(O)CCCCCC1CCc2ccccc2C1=O
InChIInChI=1S/C16H20O3/c17-15(18)9-3-1-2-7-13-11-10-12-6-4-5-8-14(12)16(13)19/h4-6,8,13H,1-3,7,9-11H2,(H,17,18)
InChIKeyFXPDZQHOGDFQBK-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.47
Rot. Bonds6

About 6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid

6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid (PubChem CID 18623264) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid
PubChem CID18623264
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid
SMILESO=C(O)CCCCCC1CCc2ccccc2C1=O
InChIInChI=1S/C16H20O3/c17-15(18)9-3-1-2-7-13-11-10-12-6-4-5-8-14(12)16(13)19/h4-6,8,13H,1-3,7,9-11H2,(H,17,18)
InChIKeyFXPDZQHOGDFQBK-UHFFFAOYSA-N
XLogP3.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid?
The IUPAC name of 6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid (CID 18623264) is 6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid.
What is the SMILES notation for 6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid?
The canonical SMILES for 6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid is O=C(O)CCCCCC1CCc2ccccc2C1=O.
What is the InChIKey of 6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid?
The InChIKey is FXPDZQHOGDFQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c17-15(18)9-3-1-2-7-13-11-10-12-6-4-5-8-14(12)16(13)19/h4-6,8,13H,1-3,7,9-11H2,(H,17,18).
What are the key properties of 6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid?
6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid has a molecular weight of 260.33 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid is sourced from PubChem (CID 18623264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).