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

C22H26O2 — CID 174761985

IUPAC(4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate
SMILESCCc1ccc2cccc3c2c1C=CC3OC(=O)CCCC(C)C
InChIInChI=1S/C22H26O2/c1-4-16-11-12-17-8-6-9-19-20(14-13-18(16)22(17)19)24-21(23)10-5-7-15(2)3/h6,8-9,11-15,20H,4-5,7,10H2,1-3H3
InChIKeyVDVCDJXFGRSPFL-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.84
Rot. Bonds6

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

(4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate (PubChem CID 174761985) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate.

Molecular Properties

Compound Name(4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate
PubChem CID174761985
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name(4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate
SMILESCCc1ccc2cccc3c2c1C=CC3OC(=O)CCCC(C)C
InChIInChI=1S/C22H26O2/c1-4-16-11-12-17-8-6-9-19-20(14-13-18(16)22(17)19)24-21(23)10-5-7-15(2)3/h6,8-9,11-15,20H,4-5,7,10H2,1-3H3
InChIKeyVDVCDJXFGRSPFL-UHFFFAOYSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-butyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 175291011
(4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 174761957
(4-ethyl-1H-phenalen-1-yl) hexanoate
CID 174761488
(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-(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-phenalen-1-yl 5,5-dimethylhexanoate
CID 174761552
(3-octoxy-1H-phenalen-1-yl) pentanoate
CID 174761586
[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90024102

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate?
The IUPAC name of (4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate (CID 174761985) is (4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate.
What is the SMILES notation for (4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate?
The canonical SMILES for (4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate is CCc1ccc2cccc3c2c1C=CC3OC(=O)CCCC(C)C.
What is the InChIKey of (4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate?
The InChIKey is VDVCDJXFGRSPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-4-16-11-12-17-8-6-9-19-20(14-13-18(16)22(17)19)24-21(23)10-5-7-15(2)3/h6,8-9,11-15,20H,4-5,7,10H2,1-3H3.
What are the key properties of (4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate?
(4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate has a molecular weight of 322.45 g/mol, XLogP of 5.84, 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) 5-methylhexanoate is sourced from PubChem (CID 174761985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).