[4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate

C22H26O3 — CID 175378011

IUPAC[4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate
SMILESCCCCC(=O)OC1C=Cc2c(OC(C)(C)C)ccc3cccc1c23
InChIInChI=1S/C22H26O3/c1-5-6-10-20(23)24-18-14-12-17-19(25-22(2,3)4)13-11-15-8-7-9-16(18)21(15)17/h7-9,11-14,18H,5-6,10H2,1-4H3
InChIKeyQTIHAPHEGHFZLD-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.82
Rot. Bonds5

About [4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate

[4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate (PubChem CID 175378011) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate
PubChem CID175378011
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name[4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate
SMILESCCCCC(=O)OC1C=Cc2c(OC(C)(C)C)ccc3cccc1c23
InChIInChI=1S/C22H26O3/c1-5-6-10-20(23)24-18-14-12-17-19(25-22(2,3)4)13-11-15-8-7-9-16(18)21(15)17/h7-9,11-14,18H,5-6,10H2,1-4H3
InChIKeyQTIHAPHEGHFZLD-UHFFFAOYSA-N
XLogP5.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethyl-1H-phenalen-1-yl) hexanoate
CID 174761488
[4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate
CID 174761675
(4-hexyl-1H-phenalen-1-yl) pentanoate
CID 174761558
(4-decyl-1H-phenalen-1-yl) pentanoate
CID 175291054
(4-butyl-1H-phenalen-1-yl) hexanoate
CID 174762033
(4-butyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 175291011
(4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 174761985
(4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 174761957
1H-phenalen-1-yl 5,5-dimethylhexanoate
CID 174761552
(4-decyl-1H-phenalen-1-yl) acetate
CID 175378013
1H-inden-1-yl hexanoate
CID 19688742
2-[2-(1-carboxypentyl)-4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl]hexanoic acid
CID 90033663

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate (CID 175378011) is [4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate is CCCCC(=O)OC1C=Cc2c(OC(C)(C)C)ccc3cccc1c23.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate?
The InChIKey is QTIHAPHEGHFZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-5-6-10-20(23)24-18-14-12-17-19(25-22(2,3)4)13-11-15-8-7-9-16(18)21(15)17/h7-9,11-14,18H,5-6,10H2,1-4H3.
What are the key properties of [4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate?
[4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate has a molecular weight of 338.45 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate is sourced from PubChem (CID 175378011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).