3-hexyl-5-methyl-2,3-dihydroinden-1-one

C16H22O — CID 14895354

IUPAC3-hexyl-5-methyl-2,3-dihydroinden-1-one
SMILESCCCCCCC1CC(=O)c2ccc(C)cc21
InChIInChI=1S/C16H22O/c1-3-4-5-6-7-13-11-16(17)14-9-8-12(2)10-15(13)14/h8-10,13H,3-7,11H2,1-2H3
InChIKeyCRWCQDLQLBCFNR-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.64
Rot. Bonds5

About 3-hexyl-5-methyl-2,3-dihydroinden-1-one

3-hexyl-5-methyl-2,3-dihydroinden-1-one (PubChem CID 14895354) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-hexyl-5-methyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-hexyl-5-methyl-2,3-dihydroinden-1-one
PubChem CID14895354
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name3-hexyl-5-methyl-2,3-dihydroinden-1-one
SMILESCCCCCCC1CC(=O)c2ccc(C)cc21
InChIInChI=1S/C16H22O/c1-3-4-5-6-7-13-11-16(17)14-9-8-12(2)10-15(13)14/h8-10,13H,3-7,11H2,1-2H3
InChIKeyCRWCQDLQLBCFNR-UHFFFAOYSA-N
XLogP4.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-hexyl-5-methyl-2,3-dihydroinden-1-one?
The IUPAC name of 3-hexyl-5-methyl-2,3-dihydroinden-1-one (CID 14895354) is 3-hexyl-5-methyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-hexyl-5-methyl-2,3-dihydroinden-1-one?
The canonical SMILES for 3-hexyl-5-methyl-2,3-dihydroinden-1-one is CCCCCCC1CC(=O)c2ccc(C)cc21.
What is the InChIKey of 3-hexyl-5-methyl-2,3-dihydroinden-1-one?
The InChIKey is CRWCQDLQLBCFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-3-4-5-6-7-13-11-16(17)14-9-8-12(2)10-15(13)14/h8-10,13H,3-7,11H2,1-2H3.
What are the key properties of 3-hexyl-5-methyl-2,3-dihydroinden-1-one?
3-hexyl-5-methyl-2,3-dihydroinden-1-one has a molecular weight of 230.35 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 14895354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).