3-butoxyphenalen-1-one

C17H16O2 — CID 158409292

IUPAC3-butoxyphenalen-1-one
SMILESCCCCOC1=CC(=O)c2cccc3cccc1c23
InChIInChI=1S/C17H16O2/c1-2-3-10-19-16-11-15(18)13-8-4-6-12-7-5-9-14(16)17(12)13/h4-9,11H,2-3,10H2,1H3
InChIKeyGZCDKSDXPDFWAQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP4.19
Rot. Bonds4

About 3-butoxyphenalen-1-one

3-butoxyphenalen-1-one (PubChem CID 158409292) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-butoxyphenalen-1-one.

Molecular Properties

Compound Name3-butoxyphenalen-1-one
PubChem CID158409292
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name3-butoxyphenalen-1-one
SMILESCCCCOC1=CC(=O)c2cccc3cccc1c23
InChIInChI=1S/C17H16O2/c1-2-3-10-19-16-11-15(18)13-8-4-6-12-7-5-9-14(16)17(12)13/h4-9,11H,2-3,10H2,1H3
InChIKeyGZCDKSDXPDFWAQ-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_ene_one_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-propoxyphenalen-1-one
CID 2825197
3-prop-2-ynoxyphenalen-1-one
CID 142428114
2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 3613062
3-(oxiran-2-ylmethoxy)phenalen-1-one
CID 142428189
2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 4280854
2-propoxybenzo[de]isoquinoline-1,3-dione
CID 20686261
5-hydroxy-2-propoxynaphthalene-1,4-dione
CID 162848095
5-butoxynaphthalene-1,4-dione
CID 15194033
benzo[de]isoquinoline-1,3-dione;pentane-1-thiol
CID 175340648
(3-octoxy-1H-phenalen-1-yl) acetate
CID 174762153
(2-butoxy-2-oxoethyl) 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 16569952
2-butoxy-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 71336521

Frequently Asked Questions

What is the IUPAC name of 3-butoxyphenalen-1-one?
The IUPAC name of 3-butoxyphenalen-1-one (CID 158409292) is 3-butoxyphenalen-1-one.
What is the SMILES notation for 3-butoxyphenalen-1-one?
The canonical SMILES for 3-butoxyphenalen-1-one is CCCCOC1=CC(=O)c2cccc3cccc1c23.
What is the InChIKey of 3-butoxyphenalen-1-one?
The InChIKey is GZCDKSDXPDFWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-2-3-10-19-16-11-15(18)13-8-4-6-12-7-5-9-14(16)17(12)13/h4-9,11H,2-3,10H2,1H3.
What are the key properties of 3-butoxyphenalen-1-one?
3-butoxyphenalen-1-one has a molecular weight of 252.31 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxyphenalen-1-one is sourced from PubChem (CID 158409292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).