2,2-diethoxy-3a,4-dihydro-3H-inden-1-one

C13H18O3 — CID 140990587

IUPAC2,2-diethoxy-3a,4-dihydro-3H-inden-1-one
SMILESCCOC1(OCC)CC2CC=CC=C2C1=O
InChIInChI=1S/C13H18O3/c1-3-15-13(16-4-2)9-10-7-5-6-8-11(10)12(13)14/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyDXSSLYYTVKEIHI-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.23
Rot. Bonds4

About 2,2-diethoxy-3a,4-dihydro-3H-inden-1-one

2,2-diethoxy-3a,4-dihydro-3H-inden-1-one (PubChem CID 140990587) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2,2-diethoxy-3a,4-dihydro-3H-inden-1-one.

Molecular Properties

Compound Name2,2-diethoxy-3a,4-dihydro-3H-inden-1-one
PubChem CID140990587
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2,2-diethoxy-3a,4-dihydro-3H-inden-1-one
SMILESCCOC1(OCC)CC2CC=CC=C2C1=O
InChIInChI=1S/C13H18O3/c1-3-15-13(16-4-2)9-10-7-5-6-8-11(10)12(13)14/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyDXSSLYYTVKEIHI-UHFFFAOYSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.23
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

(1R,4R,8S,12S)-1-methoxy-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11629918
(1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11672908
7a-Methoxy-5-methyl-2,3,3a,4-tetrahydro-1-benzofuran-7-one
CID 21580201
(1S,4S,8S,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 101194652

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-3a,4-dihydro-3H-inden-1-one?
The IUPAC name of 2,2-diethoxy-3a,4-dihydro-3H-inden-1-one (CID 140990587) is 2,2-diethoxy-3a,4-dihydro-3H-inden-1-one.
What is the SMILES notation for 2,2-diethoxy-3a,4-dihydro-3H-inden-1-one?
The canonical SMILES for 2,2-diethoxy-3a,4-dihydro-3H-inden-1-one is CCOC1(OCC)CC2CC=CC=C2C1=O.
What is the InChIKey of 2,2-diethoxy-3a,4-dihydro-3H-inden-1-one?
The InChIKey is DXSSLYYTVKEIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-15-13(16-4-2)9-10-7-5-6-8-11(10)12(13)14/h5-6,8,10H,3-4,7,9H2,1-2H3.
What are the key properties of 2,2-diethoxy-3a,4-dihydro-3H-inden-1-one?
2,2-diethoxy-3a,4-dihydro-3H-inden-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-3a,4-dihydro-3H-inden-1-one is sourced from PubChem (CID 140990587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).