(4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid

C26H48O5 — CID 158555441

IUPAC(4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H48O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)21-22(19-20-24(28)29)25(30)31-26(2,3)4/h22H,5-21H2,1-4H3,(H,28,29)/t22-/m1/s1
InChIKeyYYJSUSZWFXHBRN-JOCHJYFZSA-N
MW440.67 g/mol
LogP7.25
Rot. Bonds20

About (4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid

(4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid (PubChem CID 158555441) has the molecular formula C26H48O5 and a molecular weight of 440.67 g/mol. Its IUPAC name is (4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid.

Molecular Properties

Compound Name(4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid
PubChem CID158555441
Molecular FormulaC26H48O5
Molecular Weight440.67 g/mol
Exact Mass440.35
IUPAC Name(4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H48O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)21-22(19-20-24(28)29)25(30)31-26(2,3)4/h22H,5-21H2,1-4H3,(H,28,29)/t22-/m1/s1
InChIKeyYYJSUSZWFXHBRN-JOCHJYFZSA-N
XLogP7.25
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-7-[2-[2-[[2-[2-(4-oxononadecoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]heptanoic acid
CID 157141662
(3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid
CID 158336226
ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate
CID 160643442
ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate
CID 58421162
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl (20R)-20-acetyl-18-oxopentacosanoate
CID 158151714
tert-butyl 2-propyldecanoate
CID 141018568
tert-butyl 2-nitro-4-oxopentadecanoate
CID 152560182
methyl 4-oxo-2-propyltridecanoate
CID 123983660
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid?
The IUPAC name of (4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid (CID 158555441) is (4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid.
What is the SMILES notation for (4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid?
The canonical SMILES for (4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid is CCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid?
The InChIKey is YYJSUSZWFXHBRN-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H48O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)21-22(19-20-24(28)29)25(30)31-26(2,3)4/h22H,5-21H2,1-4H3,(H,28,29)/t22-/m1/s1.
What are the key properties of (4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid?
(4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid has a molecular weight of 440.67 g/mol, XLogP of 7.25, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid is sourced from PubChem (CID 158555441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).