(4-butyl-1H-phenalen-1-yl) hexanoate

C23H28O2 — CID 174762033

IUPAC(4-butyl-1H-phenalen-1-yl) hexanoate
SMILESCCCCCC(=O)OC1C=Cc2c(CCCC)ccc3cccc1c23
InChIInChI=1S/C23H28O2/c1-3-5-7-12-22(24)25-21-16-15-19-17(9-6-4-2)13-14-18-10-8-11-20(21)23(18)19/h8,10-11,13-16,21H,3-7,9,12H2,1-2H3
InChIKeyWVLPJJBFWIRRAZ-UHFFFAOYSA-N
MW336.48 g/mol
LogP6.37
Rot. Bonds8

About (4-butyl-1H-phenalen-1-yl) hexanoate

(4-butyl-1H-phenalen-1-yl) hexanoate (PubChem CID 174762033) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (4-butyl-1H-phenalen-1-yl) hexanoate.

Molecular Properties

Compound Name(4-butyl-1H-phenalen-1-yl) hexanoate
PubChem CID174762033
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name(4-butyl-1H-phenalen-1-yl) hexanoate
SMILESCCCCCC(=O)OC1C=Cc2c(CCCC)ccc3cccc1c23
InChIInChI=1S/C23H28O2/c1-3-5-7-12-22(24)25-21-16-15-19-17(9-6-4-2)13-14-18-10-8-11-20(21)23(18)19/h8,10-11,13-16,21H,3-7,9,12H2,1-2H3
InChIKeyWVLPJJBFWIRRAZ-UHFFFAOYSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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-butyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 175291011
(4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 174761957
(4-decyl-1H-phenalen-1-yl) acetate
CID 175378013
(4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 174761985
[4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate
CID 174761675
[4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate
CID 175378011
1H-inden-1-yl hexanoate
CID 19688742
1H-phenalen-1-yl 5,5-dimethylhexanoate
CID 174761552
(3-octoxy-1H-phenalen-1-yl) pentanoate
CID 174761586

Frequently Asked Questions

What is the IUPAC name of (4-butyl-1H-phenalen-1-yl) hexanoate?
The IUPAC name of (4-butyl-1H-phenalen-1-yl) hexanoate (CID 174762033) is (4-butyl-1H-phenalen-1-yl) hexanoate.
What is the SMILES notation for (4-butyl-1H-phenalen-1-yl) hexanoate?
The canonical SMILES for (4-butyl-1H-phenalen-1-yl) hexanoate is CCCCCC(=O)OC1C=Cc2c(CCCC)ccc3cccc1c23.
What is the InChIKey of (4-butyl-1H-phenalen-1-yl) hexanoate?
The InChIKey is WVLPJJBFWIRRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2/c1-3-5-7-12-22(24)25-21-16-15-19-17(9-6-4-2)13-14-18-10-8-11-20(21)23(18)19/h8,10-11,13-16,21H,3-7,9,12H2,1-2H3.
What are the key properties of (4-butyl-1H-phenalen-1-yl) hexanoate?
(4-butyl-1H-phenalen-1-yl) hexanoate has a molecular weight of 336.48 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-1H-phenalen-1-yl) hexanoate is sourced from PubChem (CID 174762033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).