6-(2-hexadecoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one

C30H50O2 — CID 162914774

IUPAC6-(2-hexadecoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
SMILESCCCCCCCCCCCCCCCCOCCc1c(C)cc2c(c1C)C(=O)C(C)C2
InChIInChI=1S/C30H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-32-21-19-28-24(2)22-27-23-25(3)30(31)29(27)26(28)4/h22,25H,5-21,23H2,1-4H3
InChIKeyDQOFCGSBZMNJSK-UHFFFAOYSA-N
MW442.73 g/mol
LogP8.72
Rot. Bonds18

About 6-(2-hexadecoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one

6-(2-hexadecoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one (PubChem CID 162914774) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is 6-(2-hexadecoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-(2-hexadecoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
PubChem CID162914774
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name6-(2-hexadecoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
SMILESCCCCCCCCCCCCCCCCOCCc1c(C)cc2c(c1C)C(=O)C(C)C2
InChIInChI=1S/C30H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-32-21-19-28-24(2)22-27-23-25(3)30(31)29(27)26(28)4/h22,25H,5-21,23H2,1-4H3
InChIKeyDQOFCGSBZMNJSK-UHFFFAOYSA-N
XLogP8.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hexadecoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one?
The IUPAC name of 6-(2-hexadecoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one (CID 162914774) is 6-(2-hexadecoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-(2-hexadecoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one?
The canonical SMILES for 6-(2-hexadecoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one is CCCCCCCCCCCCCCCCOCCc1c(C)cc2c(c1C)C(=O)C(C)C2.
What is the InChIKey of 6-(2-hexadecoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one?
The InChIKey is DQOFCGSBZMNJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-32-21-19-28-24(2)22-27-23-25(3)30(31)29(27)26(28)4/h22,25H,5-21,23H2,1-4H3.
What are the key properties of 6-(2-hexadecoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one?
6-(2-hexadecoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one has a molecular weight of 442.73 g/mol, XLogP of 8.72, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hexadecoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 162914774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).