6-butanoyl-4-ethyl-4,7-dihydro-1H-isochromene-3,8-dione

C15H18O4 — CID 163646056

IUPAC6-butanoyl-4-ethyl-4,7-dihydro-1H-isochromene-3,8-dione
SMILESCCCC(=O)C1=CC2=C(COC(=O)C2CC)C(=O)C1
InChIInChI=1S/C15H18O4/c1-3-5-13(16)9-6-11-10(4-2)15(18)19-8-12(11)14(17)7-9/h6,10H,3-5,7-8H2,1-2H3
InChIKeyIIHQRGBGKYTSEN-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.13
Rot. Bonds4

About 6-butanoyl-4-ethyl-4,7-dihydro-1H-isochromene-3,8-dione

6-butanoyl-4-ethyl-4,7-dihydro-1H-isochromene-3,8-dione (PubChem CID 163646056) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 6-butanoyl-4-ethyl-4,7-dihydro-1H-isochromene-3,8-dione.

Molecular Properties

Compound Name6-butanoyl-4-ethyl-4,7-dihydro-1H-isochromene-3,8-dione
PubChem CID163646056
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name6-butanoyl-4-ethyl-4,7-dihydro-1H-isochromene-3,8-dione
SMILESCCCC(=O)C1=CC2=C(COC(=O)C2CC)C(=O)C1
InChIInChI=1S/C15H18O4/c1-3-5-13(16)9-6-11-10(4-2)15(18)19-8-12(11)14(17)7-9/h6,10H,3-5,7-8H2,1-2H3
InChIKeyIIHQRGBGKYTSEN-UHFFFAOYSA-N
XLogP2.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-4-ethyl-4,7-dihydro-1H-isochromene-3,8-dione?
The IUPAC name of 6-butanoyl-4-ethyl-4,7-dihydro-1H-isochromene-3,8-dione (CID 163646056) is 6-butanoyl-4-ethyl-4,7-dihydro-1H-isochromene-3,8-dione.
What is the SMILES notation for 6-butanoyl-4-ethyl-4,7-dihydro-1H-isochromene-3,8-dione?
The canonical SMILES for 6-butanoyl-4-ethyl-4,7-dihydro-1H-isochromene-3,8-dione is CCCC(=O)C1=CC2=C(COC(=O)C2CC)C(=O)C1.
What is the InChIKey of 6-butanoyl-4-ethyl-4,7-dihydro-1H-isochromene-3,8-dione?
The InChIKey is IIHQRGBGKYTSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-5-13(16)9-6-11-10(4-2)15(18)19-8-12(11)14(17)7-9/h6,10H,3-5,7-8H2,1-2H3.
What are the key properties of 6-butanoyl-4-ethyl-4,7-dihydro-1H-isochromene-3,8-dione?
6-butanoyl-4-ethyl-4,7-dihydro-1H-isochromene-3,8-dione has a molecular weight of 262.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-4-ethyl-4,7-dihydro-1H-isochromene-3,8-dione is sourced from PubChem (CID 163646056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).