(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate

C17H20O5 — CID 16759445

IUPAC(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate
SMILESCCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CO1
InChIInChI=1S/C17H20O5/c1-4-6-7-12-8-11-9-14(18)17(3,22-15(19)5-2)16(20)13(11)10-21-12/h8-10H,4-7H2,1-3H3
InChIKeyHUCGUDGQYHGRBC-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.76
Rot. Bonds5

About (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate

(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate (PubChem CID 16759445) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate.

Molecular Properties

Compound Name(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate
PubChem CID16759445
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate
SMILESCCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CO1
InChIInChI=1S/C17H20O5/c1-4-6-7-12-8-11-9-14(18)17(3,22-15(19)5-2)16(20)13(11)10-21-12/h8-10H,4-7H2,1-3H3
InChIKeyHUCGUDGQYHGRBC-UHFFFAOYSA-N
XLogP2.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate?
The IUPAC name of (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate (CID 16759445) is (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate.
What is the SMILES notation for (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate?
The canonical SMILES for (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate is CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CO1.
What is the InChIKey of (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate?
The InChIKey is HUCGUDGQYHGRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-4-6-7-12-8-11-9-14(18)17(3,22-15(19)5-2)16(20)13(11)10-21-12/h8-10H,4-7H2,1-3H3.
What are the key properties of (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate?
(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate has a molecular weight of 304.34 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate is sourced from PubChem (CID 16759445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).