(4-decyl-1H-phenalen-1-yl) pentanoate

C28H38O2 — CID 175291054

IUPAC(4-decyl-1H-phenalen-1-yl) pentanoate
SMILESCCCCCCCCCCc1ccc2cccc3c2c1C=CC3OC(=O)CCCC
InChIInChI=1S/C28H38O2/c1-3-5-7-8-9-10-11-12-14-22-18-19-23-15-13-16-25-26(21-20-24(22)28(23)25)30-27(29)17-6-4-2/h13,15-16,18-21,26H,3-12,14,17H2,1-2H3
InChIKeyJSOSXKBSRSNHDT-UHFFFAOYSA-N
MW406.61 g/mol
LogP8.32
Rot. Bonds13

About (4-decyl-1H-phenalen-1-yl) pentanoate

(4-decyl-1H-phenalen-1-yl) pentanoate (PubChem CID 175291054) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is (4-decyl-1H-phenalen-1-yl) pentanoate.

Molecular Properties

Compound Name(4-decyl-1H-phenalen-1-yl) pentanoate
PubChem CID175291054
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name(4-decyl-1H-phenalen-1-yl) pentanoate
SMILESCCCCCCCCCCc1ccc2cccc3c2c1C=CC3OC(=O)CCCC
InChIInChI=1S/C28H38O2/c1-3-5-7-8-9-10-11-12-14-22-18-19-23-15-13-16-25-26(21-20-24(22)28(23)25)30-27(29)17-6-4-2/h13,15-16,18-21,26H,3-12,14,17H2,1-2H3
InChIKeyJSOSXKBSRSNHDT-UHFFFAOYSA-N
XLogP8.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 58.32
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-butyl-1H-phenalen-1-yl) hexanoate
CID 174762033
(4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 174761957
(4-ethyl-1H-phenalen-1-yl) hexanoate
CID 174761488
(4-decyl-1H-phenalen-1-yl) acetate
CID 175378013
(4-butyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 175291011
(4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 174761985
[4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate
CID 175378011
[4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate
CID 174761675
(3-octoxy-1H-phenalen-1-yl) pentanoate
CID 174761586
1H-inden-1-yl hexanoate
CID 19688742
1H-phenalen-1-yl 5,5-dimethylhexanoate
CID 174761552

Frequently Asked Questions

What is the IUPAC name of (4-decyl-1H-phenalen-1-yl) pentanoate?
The IUPAC name of (4-decyl-1H-phenalen-1-yl) pentanoate (CID 175291054) is (4-decyl-1H-phenalen-1-yl) pentanoate.
What is the SMILES notation for (4-decyl-1H-phenalen-1-yl) pentanoate?
The canonical SMILES for (4-decyl-1H-phenalen-1-yl) pentanoate is CCCCCCCCCCc1ccc2cccc3c2c1C=CC3OC(=O)CCCC.
What is the InChIKey of (4-decyl-1H-phenalen-1-yl) pentanoate?
The InChIKey is JSOSXKBSRSNHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2/c1-3-5-7-8-9-10-11-12-14-22-18-19-23-15-13-16-25-26(21-20-24(22)28(23)25)30-27(29)17-6-4-2/h13,15-16,18-21,26H,3-12,14,17H2,1-2H3.
What are the key properties of (4-decyl-1H-phenalen-1-yl) pentanoate?
(4-decyl-1H-phenalen-1-yl) pentanoate has a molecular weight of 406.61 g/mol, XLogP of 8.32, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decyl-1H-phenalen-1-yl) pentanoate is sourced from PubChem (CID 175291054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).