[4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate

C27H36O3 — CID 174761675

IUPAC[4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate
SMILESCCCCCCCCCC(=O)OC1C=Cc2c(OCC(C)C)ccc3cccc1c23
InChIInChI=1S/C27H36O3/c1-4-5-6-7-8-9-10-14-26(28)30-25-18-16-23-24(29-19-20(2)3)17-15-21-12-11-13-22(25)27(21)23/h11-13,15-18,20,25H,4-10,14,19H2,1-3H3
InChIKeyLHLCASIHQDKQPV-UHFFFAOYSA-N
MW408.58 g/mol
LogP7.63
Rot. Bonds12

About [4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate

[4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate (PubChem CID 174761675) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is [4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate.

Molecular Properties

Compound Name[4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate
PubChem CID174761675
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name[4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate
SMILESCCCCCCCCCC(=O)OC1C=Cc2c(OCC(C)C)ccc3cccc1c23
InChIInChI=1S/C27H36O3/c1-4-5-6-7-8-9-10-14-26(28)30-25-18-16-23-24(29-19-20(2)3)17-15-21-12-11-13-22(25)27(21)23/h11-13,15-18,20,25H,4-10,14,19H2,1-3H3
InChIKeyLHLCASIHQDKQPV-UHFFFAOYSA-N
XLogP7.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 57.63
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

(4-ethyl-1H-phenalen-1-yl) hexanoate
CID 174761488
[4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate
CID 175378011
(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-butyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 175291011
(4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 174761985
1H-inden-1-yl hexanoate
CID 19688742
(3-octoxy-1H-phenalen-1-yl) pentanoate
CID 174761586
1H-phenalen-1-yl 5,5-dimethylhexanoate
CID 174761552
decanoic acid;pyrene
CID 87535233
pyrene;tetradecanoic acid
CID 161467828

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate?
The IUPAC name of [4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate (CID 174761675) is [4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate.
What is the SMILES notation for [4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate?
The canonical SMILES for [4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate is CCCCCCCCCC(=O)OC1C=Cc2c(OCC(C)C)ccc3cccc1c23.
What is the InChIKey of [4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate?
The InChIKey is LHLCASIHQDKQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-4-5-6-7-8-9-10-14-26(28)30-25-18-16-23-24(29-19-20(2)3)17-15-21-12-11-13-22(25)27(21)23/h11-13,15-18,20,25H,4-10,14,19H2,1-3H3.
What are the key properties of [4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate?
[4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate has a molecular weight of 408.58 g/mol, XLogP of 7.63, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate is sourced from PubChem (CID 174761675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).