(4-butyl-1H-phenalen-1-yl) 5-methylhexanoate

C24H30O2 — CID 175291011

IUPAC(4-butyl-1H-phenalen-1-yl) 5-methylhexanoate
SMILESCCCCc1ccc2cccc3c2c1C=CC3OC(=O)CCCC(C)C
InChIInChI=1S/C24H30O2/c1-4-5-9-18-13-14-19-10-7-11-21-22(16-15-20(18)24(19)21)26-23(25)12-6-8-17(2)3/h7,10-11,13-17,22H,4-6,8-9,12H2,1-3H3
InChIKeyAFOOMDXXCJXWCJ-UHFFFAOYSA-N
MW350.50 g/mol
LogP6.62
Rot. Bonds8

About (4-butyl-1H-phenalen-1-yl) 5-methylhexanoate

(4-butyl-1H-phenalen-1-yl) 5-methylhexanoate (PubChem CID 175291011) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is (4-butyl-1H-phenalen-1-yl) 5-methylhexanoate.

Molecular Properties

Compound Name(4-butyl-1H-phenalen-1-yl) 5-methylhexanoate
PubChem CID175291011
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name(4-butyl-1H-phenalen-1-yl) 5-methylhexanoate
SMILESCCCCc1ccc2cccc3c2c1C=CC3OC(=O)CCCC(C)C
InChIInChI=1S/C24H30O2/c1-4-5-9-18-13-14-19-10-7-11-21-22(16-15-20(18)24(19)21)26-23(25)12-6-8-17(2)3/h7,10-11,13-17,22H,4-6,8-9,12H2,1-3H3
InChIKeyAFOOMDXXCJXWCJ-UHFFFAOYSA-N
XLogP6.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 174761957
(4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 174761985
(4-butyl-1H-phenalen-1-yl) hexanoate
CID 174762033
(4-decyl-1H-phenalen-1-yl) pentanoate
CID 175291054
(4-hexyl-1H-phenalen-1-yl) pentanoate
CID 174761558
(4-ethyl-1H-phenalen-1-yl) hexanoate
CID 174761488
(4-decyl-1H-phenalen-1-yl) acetate
CID 175378013
[4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate
CID 174761675
[4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate
CID 175378011
1H-phenalen-1-yl 5,5-dimethylhexanoate
CID 174761552
1H-inden-1-yl hexanoate
CID 19688742
[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90024102

Frequently Asked Questions

What is the IUPAC name of (4-butyl-1H-phenalen-1-yl) 5-methylhexanoate?
The IUPAC name of (4-butyl-1H-phenalen-1-yl) 5-methylhexanoate (CID 175291011) is (4-butyl-1H-phenalen-1-yl) 5-methylhexanoate.
What is the SMILES notation for (4-butyl-1H-phenalen-1-yl) 5-methylhexanoate?
The canonical SMILES for (4-butyl-1H-phenalen-1-yl) 5-methylhexanoate is CCCCc1ccc2cccc3c2c1C=CC3OC(=O)CCCC(C)C.
What is the InChIKey of (4-butyl-1H-phenalen-1-yl) 5-methylhexanoate?
The InChIKey is AFOOMDXXCJXWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2/c1-4-5-9-18-13-14-19-10-7-11-21-22(16-15-20(18)24(19)21)26-23(25)12-6-8-17(2)3/h7,10-11,13-17,22H,4-6,8-9,12H2,1-3H3.
What are the key properties of (4-butyl-1H-phenalen-1-yl) 5-methylhexanoate?
(4-butyl-1H-phenalen-1-yl) 5-methylhexanoate has a molecular weight of 350.50 g/mol, XLogP of 6.62, 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) 5-methylhexanoate is sourced from PubChem (CID 175291011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).