ethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid

C14H18O3 — CID 143844110

IUPACethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid
SMILESCC.O=C(O)Cc1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C12H12O3.C2H6/c13-11-3-1-2-9-5-4-8(6-10(9)11)7-12(14)15;1-2/h4-6H,1-3,7H2,(H,14,15);1-2H3
InChIKeyXUCDKBYORLEKOI-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.86
Rot. Bonds2

About ethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid

ethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid (PubChem CID 143844110) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid.

Molecular Properties

Compound Nameethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid
PubChem CID143844110
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid
SMILESCC.O=C(O)Cc1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C12H12O3.C2H6/c13-11-3-1-2-9-5-4-8(6-10(9)11)7-12(14)15;1-2/h4-6H,1-3,7H2,(H,14,15);1-2H3
InChIKeyXUCDKBYORLEKOI-UHFFFAOYSA-N
XLogP2.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid?
The IUPAC name of ethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid (CID 143844110) is ethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid.
What is the SMILES notation for ethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid?
The canonical SMILES for ethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid is CC.O=C(O)Cc1ccc2c(c1)C(=O)CCC2.
What is the InChIKey of ethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid?
The InChIKey is XUCDKBYORLEKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3.C2H6/c13-11-3-1-2-9-5-4-8(6-10(9)11)7-12(14)15;1-2/h4-6H,1-3,7H2,(H,14,15);1-2H3.
What are the key properties of ethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid?
ethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid has a molecular weight of 234.29 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid is sourced from PubChem (CID 143844110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).