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

C24H30O2 — CID 174761558

IUPAC(4-hexyl-1H-phenalen-1-yl) pentanoate
SMILESCCCCCCc1ccc2cccc3c2c1C=CC3OC(=O)CCCC
InChIInChI=1S/C24H30O2/c1-3-5-7-8-10-18-14-15-19-11-9-12-21-22(17-16-20(18)24(19)21)26-23(25)13-6-4-2/h9,11-12,14-17,22H,3-8,10,13H2,1-2H3
InChIKeyXUSYGXAPZRGSPW-UHFFFAOYSA-N
MW350.50 g/mol
LogP6.76
Rot. Bonds9

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

(4-hexyl-1H-phenalen-1-yl) pentanoate (PubChem CID 174761558) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is (4-hexyl-1H-phenalen-1-yl) pentanoate.

Molecular Properties

Compound Name(4-hexyl-1H-phenalen-1-yl) pentanoate
PubChem CID174761558
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name(4-hexyl-1H-phenalen-1-yl) pentanoate
SMILESCCCCCCc1ccc2cccc3c2c1C=CC3OC(=O)CCCC
InChIInChI=1S/C24H30O2/c1-3-5-7-8-10-18-14-15-19-11-9-12-21-22(17-16-20(18)24(19)21)26-23(25)13-6-4-2/h9,11-12,14-17,22H,3-8,10,13H2,1-2H3
InChIKeyXUSYGXAPZRGSPW-UHFFFAOYSA-N
XLogP6.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-hexyl-1H-phenalen-1-yl) pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-decyl-1H-phenalen-1-yl) pentanoate
CID 175291054
(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-hexyl-1H-phenalen-1-yl) pentanoate?
The IUPAC name of (4-hexyl-1H-phenalen-1-yl) pentanoate (CID 174761558) is (4-hexyl-1H-phenalen-1-yl) pentanoate.
What is the SMILES notation for (4-hexyl-1H-phenalen-1-yl) pentanoate?
The canonical SMILES for (4-hexyl-1H-phenalen-1-yl) pentanoate is CCCCCCc1ccc2cccc3c2c1C=CC3OC(=O)CCCC.
What is the InChIKey of (4-hexyl-1H-phenalen-1-yl) pentanoate?
The InChIKey is XUSYGXAPZRGSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2/c1-3-5-7-8-10-18-14-15-19-11-9-12-21-22(17-16-20(18)24(19)21)26-23(25)13-6-4-2/h9,11-12,14-17,22H,3-8,10,13H2,1-2H3.
What are the key properties of (4-hexyl-1H-phenalen-1-yl) pentanoate?
(4-hexyl-1H-phenalen-1-yl) pentanoate has a molecular weight of 350.50 g/mol, XLogP of 6.76, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexyl-1H-phenalen-1-yl) pentanoate is sourced from PubChem (CID 174761558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).