2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid

C15H16O4 — CID 77074781

IUPAC2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid
SMILESCC(=CCOc1ccc2c(c1)CCCC2=O)C(=O)O
InChIInChI=1S/C15H16O4/c1-10(15(17)18)7-8-19-12-5-6-13-11(9-12)3-2-4-14(13)16/h5-7,9H,2-4,8H2,1H3,(H,17,18)
InChIKeyFMHGKHFBCFWUJE-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.62
Rot. Bonds4

About 2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid

2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid (PubChem CID 77074781) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid
PubChem CID77074781
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid
SMILESCC(=CCOc1ccc2c(c1)CCCC2=O)C(=O)O
InChIInChI=1S/C15H16O4/c1-10(15(17)18)7-8-19-12-5-6-13-11(9-12)3-2-4-14(13)16/h5-7,9H,2-4,8H2,1H3,(H,17,18)
InChIKeyFMHGKHFBCFWUJE-UHFFFAOYSA-N
XLogP2.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid?
The IUPAC name of 2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid (CID 77074781) is 2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid?
The canonical SMILES for 2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid is CC(=CCOc1ccc2c(c1)CCCC2=O)C(=O)O.
What is the InChIKey of 2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid?
The InChIKey is FMHGKHFBCFWUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-10(15(17)18)7-8-19-12-5-6-13-11(9-12)3-2-4-14(13)16/h5-7,9H,2-4,8H2,1H3,(H,17,18).
What are the key properties of 2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid?
2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid is sourced from PubChem (CID 77074781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).