methyl 5,8-dioxo-1-propyl-3,4-dihydro-1H-isochromene-3-carboxylate

C14H16O5 — CID 18932666

IUPACmethyl 5,8-dioxo-1-propyl-3,4-dihydro-1H-isochromene-3-carboxylate
SMILESCCCC1OC(C(=O)OC)CC2=C1C(=O)C=CC2=O
InChIInChI=1S/C14H16O5/c1-3-4-11-13-8(9(15)5-6-10(13)16)7-12(19-11)14(17)18-2/h5-6,11-12H,3-4,7H2,1-2H3
InChIKeyNHTJKBBIQXBPKI-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.12
Rot. Bonds3

About methyl 5,8-dioxo-1-propyl-3,4-dihydro-1H-isochromene-3-carboxylate

methyl 5,8-dioxo-1-propyl-3,4-dihydro-1H-isochromene-3-carboxylate (PubChem CID 18932666) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 5,8-dioxo-1-propyl-3,4-dihydro-1H-isochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,8-dioxo-1-propyl-3,4-dihydro-1H-isochromene-3-carboxylate
PubChem CID18932666
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namemethyl 5,8-dioxo-1-propyl-3,4-dihydro-1H-isochromene-3-carboxylate
SMILESCCCC1OC(C(=O)OC)CC2=C1C(=O)C=CC2=O
InChIInChI=1S/C14H16O5/c1-3-4-11-13-8(9(15)5-6-10(13)16)7-12(19-11)14(17)18-2/h5-6,11-12H,3-4,7H2,1-2H3
InChIKeyNHTJKBBIQXBPKI-UHFFFAOYSA-N
XLogP1.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5,8-dioxo-1-propyl-3,4-dihydro-1H-isochromene-3-carboxylate?
The IUPAC name of methyl 5,8-dioxo-1-propyl-3,4-dihydro-1H-isochromene-3-carboxylate (CID 18932666) is methyl 5,8-dioxo-1-propyl-3,4-dihydro-1H-isochromene-3-carboxylate.
What is the SMILES notation for methyl 5,8-dioxo-1-propyl-3,4-dihydro-1H-isochromene-3-carboxylate?
The canonical SMILES for methyl 5,8-dioxo-1-propyl-3,4-dihydro-1H-isochromene-3-carboxylate is CCCC1OC(C(=O)OC)CC2=C1C(=O)C=CC2=O.
What is the InChIKey of methyl 5,8-dioxo-1-propyl-3,4-dihydro-1H-isochromene-3-carboxylate?
The InChIKey is NHTJKBBIQXBPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-3-4-11-13-8(9(15)5-6-10(13)16)7-12(19-11)14(17)18-2/h5-6,11-12H,3-4,7H2,1-2H3.
What are the key properties of methyl 5,8-dioxo-1-propyl-3,4-dihydro-1H-isochromene-3-carboxylate?
methyl 5,8-dioxo-1-propyl-3,4-dihydro-1H-isochromene-3-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,8-dioxo-1-propyl-3,4-dihydro-1H-isochromene-3-carboxylate is sourced from PubChem (CID 18932666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).