2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one

C26H30O4 — CID 142428073

IUPAC2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one
SMILESC=CCOCC(CC)(COCC=C)COCC1=Cc2cccc3cccc(c23)C1=O
InChIInChI=1S/C26H30O4/c1-4-13-28-17-26(6-3,18-29-14-5-2)19-30-16-22-15-21-11-7-9-20-10-8-12-23(24(20)21)25(22)27/h4-5,7-12,15H,1-2,6,13-14,16-19H2,3H3
InChIKeySTNWZOACIJNUNN-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.24
Rot. Bonds13

About 2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one

2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one (PubChem CID 142428073) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one.

Molecular Properties

Compound Name2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one
PubChem CID142428073
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one
SMILESC=CCOCC(CC)(COCC=C)COCC1=Cc2cccc3cccc(c23)C1=O
InChIInChI=1S/C26H30O4/c1-4-13-28-17-26(6-3,18-29-14-5-2)19-30-16-22-15-21-11-7-9-20-10-8-12-23(24(20)21)25(22)27/h4-5,7-12,15H,1-2,6,13-14,16-19H2,3H3
InChIKeySTNWZOACIJNUNN-UHFFFAOYSA-N
XLogP5.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(pent-4-enoxymethyl)phenalen-1-one
CID 142428102
diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium
CID 142428092
3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol
CID 131737170
2-[[4-(hydroxymethyl)phenoxy]methyl]phenalen-1-one
CID 142428167
methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride
CID 169427324
chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one
CID 142428100
2-aminophenalen-1-one
CID 13013288
2-methylphenalen-1-one
CID 15695099
3-prop-2-enylnaphthalene-1,2-dione
CID 11252602
bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium
CID 140633638
dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane
CID 142428134
2-[2-[bis(2-aminoethyl)amino]ethyl]phenalen-1-one
CID 146497622

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one?
The IUPAC name of 2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one (CID 142428073) is 2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one.
What is the SMILES notation for 2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one?
The canonical SMILES for 2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one is C=CCOCC(CC)(COCC=C)COCC1=Cc2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one?
The InChIKey is STNWZOACIJNUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-4-13-28-17-26(6-3,18-29-14-5-2)19-30-16-22-15-21-11-7-9-20-10-8-12-23(24(20)21)25(22)27/h4-5,7-12,15H,1-2,6,13-14,16-19H2,3H3.
What are the key properties of 2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one?
2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one has a molecular weight of 406.52 g/mol, XLogP of 5.24, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(prop-2-enoxymethyl)butoxymethyl]phenalen-1-one is sourced from PubChem (CID 142428073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).