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

C26H34O3 — CID 174761586

IUPAC(3-octoxy-1H-phenalen-1-yl) pentanoate
SMILESCCCCCCCCOC1=CC(OC(=O)CCCC)c2cccc3cccc1c23
InChIInChI=1S/C26H34O3/c1-3-5-7-8-9-10-18-28-23-19-24(29-25(27)17-6-4-2)22-16-12-14-20-13-11-15-21(23)26(20)22/h11-16,19,24H,3-10,17-18H2,1-2H3
InChIKeyNHGKXSDMQJTRMW-UHFFFAOYSA-N
MW394.56 g/mol
LogP7.35
Rot. Bonds12

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

(3-octoxy-1H-phenalen-1-yl) pentanoate (PubChem CID 174761586) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is (3-octoxy-1H-phenalen-1-yl) pentanoate.

Molecular Properties

Compound Name(3-octoxy-1H-phenalen-1-yl) pentanoate
PubChem CID174761586
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name(3-octoxy-1H-phenalen-1-yl) pentanoate
SMILESCCCCCCCCOC1=CC(OC(=O)CCCC)c2cccc3cccc1c23
InChIInChI=1S/C26H34O3/c1-3-5-7-8-9-10-18-28-23-19-24(29-25(27)17-6-4-2)22-16-12-14-20-13-11-15-21(23)26(20)22/h11-16,19,24H,3-10,17-18H2,1-2H3
InChIKeyNHGKXSDMQJTRMW-UHFFFAOYSA-N
XLogP7.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 57.35
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) acetate
CID 174762153
(4-hexyl-1H-phenalen-1-yl) pentanoate
CID 174761558
(4-decyl-1H-phenalen-1-yl) pentanoate
CID 175291054
(4-ethyl-1H-phenalen-1-yl) hexanoate
CID 174761488
[4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate
CID 174761675
(4-butyl-1H-phenalen-1-yl) hexanoate
CID 174762033
[4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate
CID 175378011
3-(3-aminopropoxy)-1H-phenalen-1-ol
CID 166865612
(4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 174761957
(3-oxo-1H-2-benzofuran-1-yl) heptanoate
CID 10753938
1H-inden-1-yl hexanoate
CID 19688742
(4-butyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 175291011

Frequently Asked Questions

What is the IUPAC name of (3-octoxy-1H-phenalen-1-yl) pentanoate?
The IUPAC name of (3-octoxy-1H-phenalen-1-yl) pentanoate (CID 174761586) is (3-octoxy-1H-phenalen-1-yl) pentanoate.
What is the SMILES notation for (3-octoxy-1H-phenalen-1-yl) pentanoate?
The canonical SMILES for (3-octoxy-1H-phenalen-1-yl) pentanoate is CCCCCCCCOC1=CC(OC(=O)CCCC)c2cccc3cccc1c23.
What is the InChIKey of (3-octoxy-1H-phenalen-1-yl) pentanoate?
The InChIKey is NHGKXSDMQJTRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3/c1-3-5-7-8-9-10-18-28-23-19-24(29-25(27)17-6-4-2)22-16-12-14-20-13-11-15-21(23)26(20)22/h11-16,19,24H,3-10,17-18H2,1-2H3.
What are the key properties of (3-octoxy-1H-phenalen-1-yl) pentanoate?
(3-octoxy-1H-phenalen-1-yl) pentanoate has a molecular weight of 394.56 g/mol, XLogP of 7.35, 12 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) pentanoate is sourced from PubChem (CID 174761586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).