(3-octoxy-1H-phenalen-1-yl) acetate

C23H28O3 — CID 174762153

IUPAC(3-octoxy-1H-phenalen-1-yl) acetate
SMILESCCCCCCCCOC1=CC(OC(C)=O)c2cccc3cccc1c23
InChIInChI=1S/C23H28O3/c1-3-4-5-6-7-8-15-25-21-16-22(26-17(2)24)20-14-10-12-18-11-9-13-19(21)23(18)20/h9-14,16,22H,3-8,15H2,1-2H3
InChIKeyQNZHFAIVEXGBJZ-UHFFFAOYSA-N
MW352.47 g/mol
LogP6.18
Rot. Bonds9

About (3-octoxy-1H-phenalen-1-yl) acetate

(3-octoxy-1H-phenalen-1-yl) acetate (PubChem CID 174762153) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is (3-octoxy-1H-phenalen-1-yl) acetate.

Molecular Properties

Compound Name(3-octoxy-1H-phenalen-1-yl) acetate
PubChem CID174762153
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name(3-octoxy-1H-phenalen-1-yl) acetate
SMILESCCCCCCCCOC1=CC(OC(C)=O)c2cccc3cccc1c23
InChIInChI=1S/C23H28O3/c1-3-4-5-6-7-8-15-25-21-16-22(26-17(2)24)20-14-10-12-18-11-9-13-19(21)23(18)20/h9-14,16,22H,3-8,15H2,1-2H3
InChIKeyQNZHFAIVEXGBJZ-UHFFFAOYSA-N
XLogP6.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 56.18
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

(3-octoxy-1H-phenalen-1-yl) pentanoate
CID 174761586
(4-decyl-1H-phenalen-1-yl) acetate
CID 175378013
3-(3-aminopropoxy)-1H-phenalen-1-ol
CID 166865612
3-butoxyphenalen-1-one
CID 158409292
2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 4280854
1-(4-octoxyphenyl)-1,2-dihydroacenaphthylene
CID 175400053
(4-hexyl-1H-phenalen-1-yl) pentanoate
CID 174761558
(4-decyl-1H-phenalen-1-yl) pentanoate
CID 175291054
(10-acetyloxy-1,5-didecoxyanthracen-9-yl) acetate
CID 101463699
(10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate
CID 101463698
(4-ethyl-1H-phenalen-1-yl) hexanoate
CID 174761488
[4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate
CID 174761675

Frequently Asked Questions

What is the IUPAC name of (3-octoxy-1H-phenalen-1-yl) acetate?
The IUPAC name of (3-octoxy-1H-phenalen-1-yl) acetate (CID 174762153) is (3-octoxy-1H-phenalen-1-yl) acetate.
What is the SMILES notation for (3-octoxy-1H-phenalen-1-yl) acetate?
The canonical SMILES for (3-octoxy-1H-phenalen-1-yl) acetate is CCCCCCCCOC1=CC(OC(C)=O)c2cccc3cccc1c23.
What is the InChIKey of (3-octoxy-1H-phenalen-1-yl) acetate?
The InChIKey is QNZHFAIVEXGBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3/c1-3-4-5-6-7-8-15-25-21-16-22(26-17(2)24)20-14-10-12-18-11-9-13-19(21)23(18)20/h9-14,16,22H,3-8,15H2,1-2H3.
What are the key properties of (3-octoxy-1H-phenalen-1-yl) acetate?
(3-octoxy-1H-phenalen-1-yl) acetate has a molecular weight of 352.47 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-octoxy-1H-phenalen-1-yl) acetate is sourced from PubChem (CID 174762153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).