2-butan-2-yloxycarbonyl-2-[2-(4-octylphenyl)ethyl]-5-(oxan-2-yloxy)pentanoic acid

C31H50O6 — CID 70148000

IUPAC2-butan-2-yloxycarbonyl-2-[2-(4-octylphenyl)ethyl]-5-(oxan-2-yloxy)pentanoic acid
SMILESCCCCCCCCc1ccc(CCC(CCCOC2CCCCO2)(C(=O)O)C(=O)OC(C)CC)cc1
InChIInChI=1S/C31H50O6/c1-4-6-7-8-9-10-14-26-16-18-27(19-17-26)20-22-31(29(32)33,30(34)37-25(3)5-2)21-13-24-36-28-15-11-12-23-35-28/h16-19,25,28H,4-15,20-24H2,1-3H3,(H,32,33)
InChIKeyTUUNBTMYHLXAEL-UHFFFAOYSA-N
MW518.74 g/mol
LogP7.26
Rot. Bonds19

About 2-butan-2-yloxycarbonyl-2-[2-(4-octylphenyl)ethyl]-5-(oxan-2-yloxy)pentanoic acid

2-butan-2-yloxycarbonyl-2-[2-(4-octylphenyl)ethyl]-5-(oxan-2-yloxy)pentanoic acid (PubChem CID 70148000) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-2-[2-(4-octylphenyl)ethyl]-5-(oxan-2-yloxy)pentanoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-2-[2-(4-octylphenyl)ethyl]-5-(oxan-2-yloxy)pentanoic acid
PubChem CID70148000
Molecular FormulaC31H50O6
Molecular Weight518.74 g/mol
Exact Mass518.36
IUPAC Name2-butan-2-yloxycarbonyl-2-[2-(4-octylphenyl)ethyl]-5-(oxan-2-yloxy)pentanoic acid
SMILESCCCCCCCCc1ccc(CCC(CCCOC2CCCCO2)(C(=O)O)C(=O)OC(C)CC)cc1
InChIInChI=1S/C31H50O6/c1-4-6-7-8-9-10-14-26-16-18-27(19-17-26)20-22-31(29(32)33,30(34)37-25(3)5-2)21-13-24-36-28-15-11-12-23-35-28/h16-19,25,28H,4-15,20-24H2,1-3H3,(H,32,33)
InChIKeyTUUNBTMYHLXAEL-UHFFFAOYSA-N
XLogP7.26
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid
CID 70148221
2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane
CID 86055226
2-octacosoxyoxane
CID 11214102
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
2-[10-(2-butylcyclopropen-1-yl)decoxy]oxane
CID 10688292
4-[6-[(2S)-oxan-2-yl]oxyhexyl]pyridine
CID 129363636
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
(5R)-7-octyl-1-[(2R)-oxan-2-yl]oxypentadecan-5-ol
CID 125494842
8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate
CID 139657287
7-(oxan-2-yloxy)-1-phenylheptan-3-one
CID 14472634
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid
CID 70146121
[4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066827

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-2-[2-(4-octylphenyl)ethyl]-5-(oxan-2-yloxy)pentanoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-2-[2-(4-octylphenyl)ethyl]-5-(oxan-2-yloxy)pentanoic acid (CID 70148000) is 2-butan-2-yloxycarbonyl-2-[2-(4-octylphenyl)ethyl]-5-(oxan-2-yloxy)pentanoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-2-[2-(4-octylphenyl)ethyl]-5-(oxan-2-yloxy)pentanoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-2-[2-(4-octylphenyl)ethyl]-5-(oxan-2-yloxy)pentanoic acid is CCCCCCCCc1ccc(CCC(CCCOC2CCCCO2)(C(=O)O)C(=O)OC(C)CC)cc1.
What is the InChIKey of 2-butan-2-yloxycarbonyl-2-[2-(4-octylphenyl)ethyl]-5-(oxan-2-yloxy)pentanoic acid?
The InChIKey is TUUNBTMYHLXAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O6/c1-4-6-7-8-9-10-14-26-16-18-27(19-17-26)20-22-31(29(32)33,30(34)37-25(3)5-2)21-13-24-36-28-15-11-12-23-35-28/h16-19,25,28H,4-15,20-24H2,1-3H3,(H,32,33).
What are the key properties of 2-butan-2-yloxycarbonyl-2-[2-(4-octylphenyl)ethyl]-5-(oxan-2-yloxy)pentanoic acid?
2-butan-2-yloxycarbonyl-2-[2-(4-octylphenyl)ethyl]-5-(oxan-2-yloxy)pentanoic acid has a molecular weight of 518.74 g/mol, XLogP of 7.26, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-2-[2-(4-octylphenyl)ethyl]-5-(oxan-2-yloxy)pentanoic acid is sourced from PubChem (CID 70148000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).