ethyl 5-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)pentanoate

C17H20O6 — CID 16759062

IUPACethyl 5-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)pentanoate
SMILESCCOC(=O)CCCCC1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1
InChIInChI=1S/C17H20O6/c1-3-22-15(19)7-5-4-6-12-8-11-9-14(18)17(2,21)16(20)13(11)10-23-12/h8-10,21H,3-7H2,1-2H3
InChIKeyGGCAVJYYDPAPLP-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.74
Rot. Bonds6

About ethyl 5-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)pentanoate

ethyl 5-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)pentanoate (PubChem CID 16759062) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is ethyl 5-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)pentanoate
PubChem CID16759062
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Nameethyl 5-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)pentanoate
SMILESCCOC(=O)CCCCC1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1
InChIInChI=1S/C17H20O6/c1-3-22-15(19)7-5-4-6-12-8-11-9-14(18)17(2,21)16(20)13(11)10-23-12/h8-10,21H,3-7H2,1-2H3
InChIKeyGGCAVJYYDPAPLP-UHFFFAOYSA-N
XLogP1.74
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)pentanoate?
The IUPAC name of ethyl 5-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)pentanoate (CID 16759062) is ethyl 5-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)pentanoate.
What is the SMILES notation for ethyl 5-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)pentanoate?
The canonical SMILES for ethyl 5-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)pentanoate is CCOC(=O)CCCCC1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1.
What is the InChIKey of ethyl 5-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)pentanoate?
The InChIKey is GGCAVJYYDPAPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-3-22-15(19)7-5-4-6-12-8-11-9-14(18)17(2,21)16(20)13(11)10-23-12/h8-10,21H,3-7H2,1-2H3.
What are the key properties of ethyl 5-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)pentanoate?
ethyl 5-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)pentanoate has a molecular weight of 320.34 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)pentanoate is sourced from PubChem (CID 16759062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).