2,2-diethoxy-3H-inden-1-one

C13H16O3 — CID 11557601

IUPAC2,2-diethoxy-3H-inden-1-one
SMILESCCOC1(OCC)Cc2ccccc2C1=O
InChIInChI=1S/C13H16O3/c1-3-15-13(16-4-2)9-10-7-5-6-8-11(10)12(13)14/h5-8H,3-4,9H2,1-2H3
InChIKeyNQVHKWOVYMZMNX-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.19
Rot. Bonds4

About 2,2-diethoxy-3H-inden-1-one

2,2-diethoxy-3H-inden-1-one (PubChem CID 11557601) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,2-diethoxy-3H-inden-1-one.

Molecular Properties

Compound Name2,2-diethoxy-3H-inden-1-one
PubChem CID11557601
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2,2-diethoxy-3H-inden-1-one
SMILESCCOC1(OCC)Cc2ccccc2C1=O
InChIInChI=1S/C13H16O3/c1-3-15-13(16-4-2)9-10-7-5-6-8-11(10)12(13)14/h5-8H,3-4,9H2,1-2H3
InChIKeyNQVHKWOVYMZMNX-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

10,10-diethoxy-9H-phenanthrene
CID 174550457
2-ethyl-2-(3H-inden-1-yl)-3H-inden-1-one
CID 44614047
2-(methoxymethyl)-2-propyl-3H-inden-1-one
CID 85221992
ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate
CID 6713288
2-(3H-inden-1-yl)-2-propyl-3H-inden-1-one
CID 20693123
2-fluoro-2-(2-methylpropyl)-3H-inden-1-one
CID 59717541
2-(2,2-dimethylpropyl)-2-methyl-3H-inden-1-one
CID 141404738
2-methyl-2-nitroso-3H-inden-1-one
CID 86209895
2,2-diethyl-4H-naphthalene-1,3-dione
CID 173029100
ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate
CID 134953328
ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate
CID 135016562
2-(2-methyl-3-oxo-1H-inden-2-yl)acetonitrile
CID 122218044

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-3H-inden-1-one?
The IUPAC name of 2,2-diethoxy-3H-inden-1-one (CID 11557601) is 2,2-diethoxy-3H-inden-1-one.
What is the SMILES notation for 2,2-diethoxy-3H-inden-1-one?
The canonical SMILES for 2,2-diethoxy-3H-inden-1-one is CCOC1(OCC)Cc2ccccc2C1=O.
What is the InChIKey of 2,2-diethoxy-3H-inden-1-one?
The InChIKey is NQVHKWOVYMZMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-15-13(16-4-2)9-10-7-5-6-8-11(10)12(13)14/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2,2-diethoxy-3H-inden-1-one?
2,2-diethoxy-3H-inden-1-one has a molecular weight of 220.27 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 2,2-diethoxy-3H-inden-1-one is sourced from PubChem (CID 11557601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).