tert-butyl (E)-3-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)prop-2-enoate

C17H18O6 — CID 11858701

IUPACtert-butyl (E)-3-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1
InChIInChI=1S/C17H18O6/c1-16(2,3)23-14(19)6-5-11-7-10-8-13(18)17(4,21)15(20)12(10)9-22-11/h5-9,21H,1-4H3/b6-5+
InChIKeyJZPLYTIIEFJMAA-AATRIKPKSA-N
MW318.33 g/mol
LogP1.51
Rot. Bonds2

About tert-butyl (E)-3-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)prop-2-enoate

tert-butyl (E)-3-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)prop-2-enoate (PubChem CID 11858701) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is tert-butyl (E)-3-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)prop-2-enoate
PubChem CID11858701
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Nametert-butyl (E)-3-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1
InChIInChI=1S/C17H18O6/c1-16(2,3)23-14(19)6-5-11-7-10-8-13(18)17(4,21)15(20)12(10)9-22-11/h5-9,21H,1-4H3/b6-5+
InChIKeyJZPLYTIIEFJMAA-AATRIKPKSA-N
XLogP1.51
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)prop-2-enoate (CID 11858701) is tert-butyl (E)-3-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/C1=CC2=CC(=O)C(C)(O)C(=O)C2=CO1.
What is the InChIKey of tert-butyl (E)-3-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)prop-2-enoate?
The InChIKey is JZPLYTIIEFJMAA-AATRIKPKSA-N. The full InChI is InChI=1S/C17H18O6/c1-16(2,3)23-14(19)6-5-11-7-10-8-13(18)17(4,21)15(20)12(10)9-22-11/h5-9,21H,1-4H3/b6-5+.
What are the key properties of tert-butyl (E)-3-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)prop-2-enoate?
tert-butyl (E)-3-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)prop-2-enoate has a molecular weight of 318.33 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)prop-2-enoate is sourced from PubChem (CID 11858701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).