2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid

C25H48O4 — CID 177254544

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23(26)27)24(28)29-25(2,3)4/h22H,5-21H2,1-4H3,(H,26,27)
InChIKeyZDPDHVICDLTZEY-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.68
Rot. Bonds19

About 2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid

2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid (PubChem CID 177254544) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
PubChem CID177254544
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23(26)27)24(28)29-25(2,3)4/h22H,5-21H2,1-4H3,(H,26,27)
InChIKeyZDPDHVICDLTZEY-UHFFFAOYSA-N
XLogP7.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxododecanoic acid
CID 175843062
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 87496644
2-(2-methylbutan-2-yloxycarbonyl)decanoic acid
CID 171781427
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 2-aminooctadecanoate
CID 85318598
tert-butyl 2-propyldecanoate
CID 141018568
2-aminooxycarbonyltridecanoic acid
CID 118615071
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
tert-butyl (2R)-2-bromoundecanoate
CID 139709166
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
heptane-1,1,7,7-tetracarboxylic acid;methane;nonanedioic acid;tetratert-butyl heptane-1,1,7,7-tetracarboxylate
CID 157481862
2-nonacosylpropanedioic acid
CID 19851286

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid (CID 177254544) is 2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid is CCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid?
The InChIKey is ZDPDHVICDLTZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23(26)27)24(28)29-25(2,3)4/h22H,5-21H2,1-4H3,(H,26,27).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid has a molecular weight of 412.66 g/mol, XLogP of 7.68, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid is sourced from PubChem (CID 177254544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).