2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid

C16H20O6 — CID 71750783

IUPAC2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid
SMILES[2H]c1c([2H])c([2H])c(C(=O)OCC(CC)CCCC(=O)O)c(C(=O)O)c1[2H]
InChIInChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)/i3D,4D,7D,8D
InChIKeyXFGRNAPKLGXDGF-KNIGXJNHSA-N
MW312.35 g/mol
LogP2.82
Rot. Bonds9

About 2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid

2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid (PubChem CID 71750783) has the molecular formula C16H20O6 and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid.

Molecular Properties

Compound Name2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid
PubChem CID71750783
Molecular FormulaC16H20O6
Molecular Weight312.35 g/mol
Exact Mass312.15
IUPAC Name2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid
SMILES[2H]c1c([2H])c([2H])c(C(=O)OCC(CC)CCCC(=O)O)c(C(=O)O)c1[2H]
InChIInChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)/i3D,4D,7D,8D
InChIKeyXFGRNAPKLGXDGF-KNIGXJNHSA-N
XLogP2.82
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid
CID 169444232
4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
CID 141451805
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156
2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid
CID 169444323
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2,3,4,5-tetradeuterio-6-(2-ethylhexoxycarbonyl)benzoyl]oxyoxane-2-carboxylic acid
CID 162641182
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
6-ethylnonanoic acid
CID 19689071
2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
CID 173234588
4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 86184000

Frequently Asked Questions

What is the IUPAC name of 2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid?
The IUPAC name of 2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid (CID 71750783) is 2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid.
What is the SMILES notation for 2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid?
The canonical SMILES for 2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid is [2H]c1c([2H])c([2H])c(C(=O)OCC(CC)CCCC(=O)O)c(C(=O)O)c1[2H].
What is the InChIKey of 2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid?
The InChIKey is XFGRNAPKLGXDGF-KNIGXJNHSA-N. The full InChI is InChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)/i3D,4D,7D,8D.
What are the key properties of 2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid?
2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid has a molecular weight of 312.35 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid is sourced from PubChem (CID 71750783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).