5,6-dihexoxy-2,3-dihydroinden-1-one

C21H32O3 — CID 139785249

IUPAC5,6-dihexoxy-2,3-dihydroinden-1-one
SMILESCCCCCCOc1cc2c(cc1OCCCCCC)C(=O)CC2
InChIInChI=1S/C21H32O3/c1-3-5-7-9-13-23-20-15-17-11-12-19(22)18(17)16-21(20)24-14-10-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeyVIZFDFKYKHXRHR-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.73
Rot. Bonds12

About 5,6-dihexoxy-2,3-dihydroinden-1-one

5,6-dihexoxy-2,3-dihydroinden-1-one (PubChem CID 139785249) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 5,6-dihexoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-dihexoxy-2,3-dihydroinden-1-one
PubChem CID139785249
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name5,6-dihexoxy-2,3-dihydroinden-1-one
SMILESCCCCCCOc1cc2c(cc1OCCCCCC)C(=O)CC2
InChIInChI=1S/C21H32O3/c1-3-5-7-9-13-23-20-15-17-11-12-19(22)18(17)16-21(20)24-14-10-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeyVIZFDFKYKHXRHR-UHFFFAOYSA-N
XLogP5.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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5-pentoxy-2,3-dihydroinden-1-one
CID 104986088
5,6-bis(ethoxymethoxy)-2,3-dihydroinden-1-one
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CID 141307534
2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione
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Frequently Asked Questions

What is the IUPAC name of 5,6-dihexoxy-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-dihexoxy-2,3-dihydroinden-1-one (CID 139785249) is 5,6-dihexoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-dihexoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-dihexoxy-2,3-dihydroinden-1-one is CCCCCCOc1cc2c(cc1OCCCCCC)C(=O)CC2.
What is the InChIKey of 5,6-dihexoxy-2,3-dihydroinden-1-one?
The InChIKey is VIZFDFKYKHXRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-3-5-7-9-13-23-20-15-17-11-12-19(22)18(17)16-21(20)24-14-10-8-6-4-2/h15-16H,3-14H2,1-2H3.
What are the key properties of 5,6-dihexoxy-2,3-dihydroinden-1-one?
5,6-dihexoxy-2,3-dihydroinden-1-one has a molecular weight of 332.48 g/mol, XLogP of 5.73, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihexoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 139785249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).