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

C21H24O2 — CID 174761488

IUPAC(4-ethyl-1H-phenalen-1-yl) hexanoate
SMILESCCCCCC(=O)OC1C=Cc2c(CC)ccc3cccc1c23
InChIInChI=1S/C21H24O2/c1-3-5-6-10-20(22)23-19-14-13-17-15(4-2)11-12-16-8-7-9-18(19)21(16)17/h7-9,11-14,19H,3-6,10H2,1-2H3
InChIKeyQAUCHQVPPCDFLH-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.59
Rot. Bonds6

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

(4-ethyl-1H-phenalen-1-yl) hexanoate (PubChem CID 174761488) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is (4-ethyl-1H-phenalen-1-yl) hexanoate.

Molecular Properties

Compound Name(4-ethyl-1H-phenalen-1-yl) hexanoate
PubChem CID174761488
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name(4-ethyl-1H-phenalen-1-yl) hexanoate
SMILESCCCCCC(=O)OC1C=Cc2c(CC)ccc3cccc1c23
InChIInChI=1S/C21H24O2/c1-3-5-6-10-20(22)23-19-14-13-17-15(4-2)11-12-16-8-7-9-18(19)21(16)17/h7-9,11-14,19H,3-6,10H2,1-2H3
InChIKeyQAUCHQVPPCDFLH-UHFFFAOYSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.59
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-butyl-1H-phenalen-1-yl) hexanoate
CID 174762033
(4-hexyl-1H-phenalen-1-yl) pentanoate
CID 174761558
(4-decyl-1H-phenalen-1-yl) pentanoate
CID 175291054
(4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 174761985
(4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 174761957
(4-butyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 175291011
[4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate
CID 174761675
[4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate
CID 175378011
(4-decyl-1H-phenalen-1-yl) acetate
CID 175378013
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-ethyl-1H-phenalen-1-yl) hexanoate?
The IUPAC name of (4-ethyl-1H-phenalen-1-yl) hexanoate (CID 174761488) is (4-ethyl-1H-phenalen-1-yl) hexanoate.
What is the SMILES notation for (4-ethyl-1H-phenalen-1-yl) hexanoate?
The canonical SMILES for (4-ethyl-1H-phenalen-1-yl) hexanoate is CCCCCC(=O)OC1C=Cc2c(CC)ccc3cccc1c23.
What is the InChIKey of (4-ethyl-1H-phenalen-1-yl) hexanoate?
The InChIKey is QAUCHQVPPCDFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-3-5-6-10-20(22)23-19-14-13-17-15(4-2)11-12-16-8-7-9-18(19)21(16)17/h7-9,11-14,19H,3-6,10H2,1-2H3.
What are the key properties of (4-ethyl-1H-phenalen-1-yl) hexanoate?
(4-ethyl-1H-phenalen-1-yl) hexanoate has a molecular weight of 308.42 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-1H-phenalen-1-yl) hexanoate is sourced from PubChem (CID 174761488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).