2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid

C14H16O6 — CID 169444236

IUPAC2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid
SMILES[2H]c1c([2H])c([2H])c(C(=O)OCCCCCC(=O)O)c(C(=O)O)c1[2H]
InChIInChI=1S/C14H16O6/c15-12(16)8-2-1-5-9-20-14(19)11-7-4-3-6-10(11)13(17)18/h3-4,6-7H,1-2,5,8-9H2,(H,15,16)(H,17,18)/i3D,4D,6D,7D
InChIKeyQRHRDZGROXTDDX-ZDPIWEEJSA-N
MW284.30 g/mol
LogP2.19
Rot. Bonds8

About 2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid

2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid (PubChem CID 169444236) has the molecular formula C14H16O6 and a molecular weight of 284.30 g/mol. Its IUPAC name is 2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid.

Molecular Properties

Compound Name2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid
PubChem CID169444236
Molecular FormulaC14H16O6
Molecular Weight284.30 g/mol
Exact Mass284.12
IUPAC Name2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid
SMILES[2H]c1c([2H])c([2H])c(C(=O)OCCCCCC(=O)O)c(C(=O)O)c1[2H]
InChIInChI=1S/C14H16O6/c15-12(16)8-2-1-5-9-20-14(19)11-7-4-3-6-10(11)13(17)18/h3-4,6-7H,1-2,5,8-9H2,(H,15,16)(H,17,18)/i3D,4D,6D,7D
InChIKeyQRHRDZGROXTDDX-ZDPIWEEJSA-N
XLogP2.19
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid
CID 71750783
diundecyl benzene-1,2-dicarboxylate;hexanedioic acid
CID 67928271
bis(6-hydroxy-5-methylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
CID 171380112
2-(6-oxoheptoxycarbonyl)benzoic acid
CID 169444325
2-O-benzyl 1-O-butyl 3,4,5,6-tetradeuterio(1,2,3,4,5,6-13C6)cyclohexa-2,4,6-triene-1,2-dicarboxylate
CID 169434204
2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid
CID 169444323
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
decanedioic acid;phthalic acid
CID 67564124
13-acetyloxytridecanoic acid
CID 10084643
22-acetyloxydocosanoic acid
CID 91481566
10-(3,5-dinitrobenzoyl)oxydecanoic acid
CID 121351031
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507

Frequently Asked Questions

What is the IUPAC name of 2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid?
The IUPAC name of 2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid (CID 169444236) is 2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid.
What is the SMILES notation for 2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid?
The canonical SMILES for 2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid is [2H]c1c([2H])c([2H])c(C(=O)OCCCCCC(=O)O)c(C(=O)O)c1[2H].
What is the InChIKey of 2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid?
The InChIKey is QRHRDZGROXTDDX-ZDPIWEEJSA-N. The full InChI is InChI=1S/C14H16O6/c15-12(16)8-2-1-5-9-20-14(19)11-7-4-3-6-10(11)13(17)18/h3-4,6-7H,1-2,5,8-9H2,(H,15,16)(H,17,18)/i3D,4D,6D,7D.
What are the key properties of 2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid?
2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid has a molecular weight of 284.30 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid is sourced from PubChem (CID 169444236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).