6-(8-ethylnaphthalen-1-yl)-6-oxohexanoic acid

C18H20O3 — CID 118584455

IUPAC6-(8-ethylnaphthalen-1-yl)-6-oxohexanoic acid
SMILESCCc1cccc2cccc(C(=O)CCCCC(=O)O)c12
InChIInChI=1S/C18H20O3/c1-2-13-7-5-8-14-9-6-10-15(18(13)14)16(19)11-3-4-12-17(20)21/h5-10H,2-4,11-12H2,1H3,(H,20,21)
InChIKeyYBOBLVGWJGZQED-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.23
Rot. Bonds7

About 6-(8-ethylnaphthalen-1-yl)-6-oxohexanoic acid

6-(8-ethylnaphthalen-1-yl)-6-oxohexanoic acid (PubChem CID 118584455) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 6-(8-ethylnaphthalen-1-yl)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(8-ethylnaphthalen-1-yl)-6-oxohexanoic acid
PubChem CID118584455
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name6-(8-ethylnaphthalen-1-yl)-6-oxohexanoic acid
SMILESCCc1cccc2cccc(C(=O)CCCCC(=O)O)c12
InChIInChI=1S/C18H20O3/c1-2-13-7-5-8-14-9-6-10-15(18(13)14)16(19)11-3-4-12-17(20)21/h5-10H,2-4,11-12H2,1H3,(H,20,21)
InChIKeyYBOBLVGWJGZQED-UHFFFAOYSA-N
XLogP4.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.23
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-(8-ethylnaphthalen-1-yl)-6-oxohexanoic acid?
The IUPAC name of 6-(8-ethylnaphthalen-1-yl)-6-oxohexanoic acid (CID 118584455) is 6-(8-ethylnaphthalen-1-yl)-6-oxohexanoic acid.
What is the SMILES notation for 6-(8-ethylnaphthalen-1-yl)-6-oxohexanoic acid?
The canonical SMILES for 6-(8-ethylnaphthalen-1-yl)-6-oxohexanoic acid is CCc1cccc2cccc(C(=O)CCCCC(=O)O)c12.
What is the InChIKey of 6-(8-ethylnaphthalen-1-yl)-6-oxohexanoic acid?
The InChIKey is YBOBLVGWJGZQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-2-13-7-5-8-14-9-6-10-15(18(13)14)16(19)11-3-4-12-17(20)21/h5-10H,2-4,11-12H2,1H3,(H,20,21).
What are the key properties of 6-(8-ethylnaphthalen-1-yl)-6-oxohexanoic acid?
6-(8-ethylnaphthalen-1-yl)-6-oxohexanoic acid has a molecular weight of 284.36 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-ethylnaphthalen-1-yl)-6-oxohexanoic acid is sourced from PubChem (CID 118584455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).