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

C12H14O3 — CID 104986117

IUPAC5-(ethoxymethoxy)-2,3-dihydroinden-1-one
SMILESCCOCOc1ccc2c(c1)CCC2=O
InChIInChI=1S/C12H14O3/c1-2-14-8-15-10-4-5-11-9(7-10)3-6-12(11)13/h4-5,7H,2-3,6,8H2,1H3
InChIKeyKGATUKPAZSGFPK-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.19
Rot. Bonds4

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

5-(ethoxymethoxy)-2,3-dihydroinden-1-one (PubChem CID 104986117) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 5-(ethoxymethoxy)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-(ethoxymethoxy)-2,3-dihydroinden-1-one
PubChem CID104986117
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name5-(ethoxymethoxy)-2,3-dihydroinden-1-one
SMILESCCOCOc1ccc2c(c1)CCC2=O
InChIInChI=1S/C12H14O3/c1-2-14-8-15-10-4-5-11-9(7-10)3-6-12(11)13/h4-5,7H,2-3,6,8H2,1H3
InChIKeyKGATUKPAZSGFPK-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(ethoxymethoxy)-2,3-dihydroinden-1-one?
The IUPAC name of 5-(ethoxymethoxy)-2,3-dihydroinden-1-one (CID 104986117) is 5-(ethoxymethoxy)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-(ethoxymethoxy)-2,3-dihydroinden-1-one?
The canonical SMILES for 5-(ethoxymethoxy)-2,3-dihydroinden-1-one is CCOCOc1ccc2c(c1)CCC2=O.
What is the InChIKey of 5-(ethoxymethoxy)-2,3-dihydroinden-1-one?
The InChIKey is KGATUKPAZSGFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-14-8-15-10-4-5-11-9(7-10)3-6-12(11)13/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 5-(ethoxymethoxy)-2,3-dihydroinden-1-one?
5-(ethoxymethoxy)-2,3-dihydroinden-1-one has a molecular weight of 206.24 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethoxy)-2,3-dihydroinden-1-one is sourced from PubChem (CID 104986117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).