2-[2-(1-carboxypentyl)-4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl]hexanoic acid

C29H38O5 — CID 90033663

IUPAC2-[2-(1-carboxypentyl)-4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl]hexanoic acid
SMILESCCCCC(C(=O)O)C1=Cc2c(OC(C)(C)C)ccc3cccc(c23)C1C(CCCC)C(=O)O
InChIInChI=1S/C29H38O5/c1-6-8-12-19(27(30)31)22-17-23-24(34-29(3,4)5)16-15-18-11-10-14-20(25(18)23)26(22)21(28(32)33)13-9-7-2/h10-11,14-17,19,21,26H,6-9,12-13H2,1-5H3,(H,30,31)(H,32,33)
InChIKeyRYDDIRLUFHDSEU-UHFFFAOYSA-N
MW466.62 g/mol
LogP7.28
Rot. Bonds11

About 2-[2-(1-carboxypentyl)-4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl]hexanoic acid

2-[2-(1-carboxypentyl)-4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl]hexanoic acid (PubChem CID 90033663) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is 2-[2-(1-carboxypentyl)-4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl]hexanoic acid.

Molecular Properties

Compound Name2-[2-(1-carboxypentyl)-4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl]hexanoic acid
PubChem CID90033663
Molecular FormulaC29H38O5
Molecular Weight466.62 g/mol
Exact Mass466.27
IUPAC Name2-[2-(1-carboxypentyl)-4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl]hexanoic acid
SMILESCCCCC(C(=O)O)C1=Cc2c(OC(C)(C)C)ccc3cccc(c23)C1C(CCCC)C(=O)O
InChIInChI=1S/C29H38O5/c1-6-8-12-19(27(30)31)22-17-23-24(34-29(3,4)5)16-15-18-11-10-14-20(25(18)23)26(22)21(28(32)33)13-9-7-2/h10-11,14-17,19,21,26H,6-9,12-13H2,1-5H3,(H,30,31)(H,32,33)
InChIKeyRYDDIRLUFHDSEU-UHFFFAOYSA-N
XLogP7.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(1-carboxypentyl)-4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl]hexanoic acid with MolForge

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Related Compounds

[4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate
CID 175378011
pyrene;2-pyridin-4-ylhexanoic acid
CID 175281888
2-(2,6-dimethylphenyl)hexanoic acid
CID 66815407
2-[2-[benzyl(hydroxy)phosphoryl]oxynaphthalen-1-yl]hexanoic acid
CID 57138738
2-(3,4-dichlorophenyl)hexanoic acid
CID 18626644
[4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate
CID 174761675
2-naphthalen-1-yldodecanoic acid
CID 23333439
2-(2-chloro-6-fluorophenyl)hexanoic acid
CID 175420483
(4-ethyl-1H-phenalen-1-yl) hexanoate
CID 174761488
2-naphthalen-1-ylhexanoyl chloride
CID 131880950
2-[3-(hydroxymethyl)quinolin-2-yl]hexanoic acid
CID 176897320
decanoic acid;pyrene
CID 87535233

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-carboxypentyl)-4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl]hexanoic acid?
The IUPAC name of 2-[2-(1-carboxypentyl)-4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl]hexanoic acid (CID 90033663) is 2-[2-(1-carboxypentyl)-4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl]hexanoic acid.
What is the SMILES notation for 2-[2-(1-carboxypentyl)-4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl]hexanoic acid?
The canonical SMILES for 2-[2-(1-carboxypentyl)-4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl]hexanoic acid is CCCCC(C(=O)O)C1=Cc2c(OC(C)(C)C)ccc3cccc(c23)C1C(CCCC)C(=O)O.
What is the InChIKey of 2-[2-(1-carboxypentyl)-4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl]hexanoic acid?
The InChIKey is RYDDIRLUFHDSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O5/c1-6-8-12-19(27(30)31)22-17-23-24(34-29(3,4)5)16-15-18-11-10-14-20(25(18)23)26(22)21(28(32)33)13-9-7-2/h10-11,14-17,19,21,26H,6-9,12-13H2,1-5H3,(H,30,31)(H,32,33).
What are the key properties of 2-[2-(1-carboxypentyl)-4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl]hexanoic acid?
2-[2-(1-carboxypentyl)-4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl]hexanoic acid has a molecular weight of 466.62 g/mol, XLogP of 7.28, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-carboxypentyl)-4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl]hexanoic acid is sourced from PubChem (CID 90033663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).