4-O-(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate

C19H22O7 — CID 16759447

IUPAC4-O-(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate
SMILESCCCCC1=CC2=CC(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C2=CO1
InChIInChI=1S/C19H22O7/c1-4-5-6-13-9-12-10-15(20)19(2,18(23)14(12)11-25-13)26-17(22)8-7-16(21)24-3/h9-11H,4-8H2,1-3H3
InChIKeyGKOXNCCRDMDZRS-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.31
Rot. Bonds7

About 4-O-(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate

4-O-(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate (PubChem CID 16759447) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is 4-O-(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate
PubChem CID16759447
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name4-O-(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate
SMILESCCCCC1=CC2=CC(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C2=CO1
InChIInChI=1S/C19H22O7/c1-4-5-6-13-9-12-10-15(20)19(2,18(23)14(12)11-25-13)26-17(22)8-7-16(21)24-3/h9-11H,4-8H2,1-3H3
InChIKeyGKOXNCCRDMDZRS-UHFFFAOYSA-N
XLogP2.31
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate?
The IUPAC name of 4-O-(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate (CID 16759447) is 4-O-(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate?
The canonical SMILES for 4-O-(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate is CCCCC1=CC2=CC(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C2=CO1.
What is the InChIKey of 4-O-(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate?
The InChIKey is GKOXNCCRDMDZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O7/c1-4-5-6-13-9-12-10-15(20)19(2,18(23)14(12)11-25-13)26-17(22)8-7-16(21)24-3/h9-11H,4-8H2,1-3H3.
What are the key properties of 4-O-(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate?
4-O-(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate has a molecular weight of 362.38 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate is sourced from PubChem (CID 16759447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).