5,6-bis(ethoxymethoxy)-2,3-dihydroinden-1-one

C15H20O5 — CID 118339181

IUPAC5,6-bis(ethoxymethoxy)-2,3-dihydroinden-1-one
SMILESCCOCOc1cc2c(cc1OCOCC)C(=O)CC2
InChIInChI=1S/C15H20O5/c1-3-17-9-19-14-7-11-5-6-13(16)12(11)8-15(14)20-10-18-4-2/h7-8H,3-6,9-10H2,1-2H3
InChIKeyBNMQBECIVXLGOC-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.56
Rot. Bonds8

About 5,6-bis(ethoxymethoxy)-2,3-dihydroinden-1-one

5,6-bis(ethoxymethoxy)-2,3-dihydroinden-1-one (PubChem CID 118339181) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 5,6-bis(ethoxymethoxy)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-bis(ethoxymethoxy)-2,3-dihydroinden-1-one
PubChem CID118339181
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name5,6-bis(ethoxymethoxy)-2,3-dihydroinden-1-one
SMILESCCOCOc1cc2c(cc1OCOCC)C(=O)CC2
InChIInChI=1S/C15H20O5/c1-3-17-9-19-14-7-11-5-6-13(16)12(11)8-15(14)20-10-18-4-2/h7-8H,3-6,9-10H2,1-2H3
InChIKeyBNMQBECIVXLGOC-UHFFFAOYSA-N
XLogP2.56
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 5,6-bis(ethoxymethoxy)-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-bis(ethoxymethoxy)-2,3-dihydroinden-1-one (CID 118339181) is 5,6-bis(ethoxymethoxy)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-bis(ethoxymethoxy)-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-bis(ethoxymethoxy)-2,3-dihydroinden-1-one is CCOCOc1cc2c(cc1OCOCC)C(=O)CC2.
What is the InChIKey of 5,6-bis(ethoxymethoxy)-2,3-dihydroinden-1-one?
The InChIKey is BNMQBECIVXLGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-3-17-9-19-14-7-11-5-6-13(16)12(11)8-15(14)20-10-18-4-2/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of 5,6-bis(ethoxymethoxy)-2,3-dihydroinden-1-one?
5,6-bis(ethoxymethoxy)-2,3-dihydroinden-1-one has a molecular weight of 280.32 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(ethoxymethoxy)-2,3-dihydroinden-1-one is sourced from PubChem (CID 118339181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).