5-butoxy-2,2-dimethoxyindene-1,3-dione

C15H18O5 — CID 100996354

IUPAC5-butoxy-2,2-dimethoxyindene-1,3-dione
SMILESCCCCOc1ccc2c(c1)C(=O)C(OC)(OC)C2=O
InChIInChI=1S/C15H18O5/c1-4-5-8-20-10-6-7-11-12(9-10)14(17)15(18-2,19-3)13(11)16/h6-7,9H,4-5,8H2,1-3H3
InChIKeyAEJWLQQZQRTGLG-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.23
Rot. Bonds6

About 5-butoxy-2,2-dimethoxyindene-1,3-dione

5-butoxy-2,2-dimethoxyindene-1,3-dione (PubChem CID 100996354) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 5-butoxy-2,2-dimethoxyindene-1,3-dione.

Molecular Properties

Compound Name5-butoxy-2,2-dimethoxyindene-1,3-dione
PubChem CID100996354
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name5-butoxy-2,2-dimethoxyindene-1,3-dione
SMILESCCCCOc1ccc2c(c1)C(=O)C(OC)(OC)C2=O
InChIInChI=1S/C15H18O5/c1-4-5-8-20-10-6-7-11-12(9-10)14(17)15(18-2,19-3)13(11)16/h6-7,9H,4-5,8H2,1-3H3
InChIKeyAEJWLQQZQRTGLG-UHFFFAOYSA-N
XLogP2.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2,2-dimethoxyindene-1,3-dione?
The IUPAC name of 5-butoxy-2,2-dimethoxyindene-1,3-dione (CID 100996354) is 5-butoxy-2,2-dimethoxyindene-1,3-dione.
What is the SMILES notation for 5-butoxy-2,2-dimethoxyindene-1,3-dione?
The canonical SMILES for 5-butoxy-2,2-dimethoxyindene-1,3-dione is CCCCOc1ccc2c(c1)C(=O)C(OC)(OC)C2=O.
What is the InChIKey of 5-butoxy-2,2-dimethoxyindene-1,3-dione?
The InChIKey is AEJWLQQZQRTGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-4-5-8-20-10-6-7-11-12(9-10)14(17)15(18-2,19-3)13(11)16/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 5-butoxy-2,2-dimethoxyindene-1,3-dione?
5-butoxy-2,2-dimethoxyindene-1,3-dione has a molecular weight of 278.30 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2,2-dimethoxyindene-1,3-dione is sourced from PubChem (CID 100996354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).