2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid

C12H14O4 — CID 169444232

IUPAC2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid
SMILES[2H]c1c([2H])c([2H])c(C(=O)OC(C)CC)c(C(=O)O)c1[2H]
InChIInChI=1S/C12H14O4/c1-3-8(2)16-12(15)10-7-5-4-6-9(10)11(13)14/h4-8H,3H2,1-2H3,(H,13,14)/i4D,5D,6D,7D
InChIKeyUSZVTXIEQADBGH-UGWFXTGHSA-N
MW226.26 g/mol
LogP2.34
Rot. Bonds4

About 2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid

2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid (PubChem CID 169444232) has the molecular formula C12H14O4 and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid
PubChem CID169444232
Molecular FormulaC12H14O4
Molecular Weight226.26 g/mol
Exact Mass226.11
IUPAC Name2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid
SMILES[2H]c1c([2H])c([2H])c(C(=O)OC(C)CC)c(C(=O)O)c1[2H]
InChIInChI=1S/C12H14O4/c1-3-8(2)16-12(15)10-7-5-4-6-9(10)11(13)14/h4-8H,3H2,1-2H3,(H,13,14)/i4D,5D,6D,7D
InChIKeyUSZVTXIEQADBGH-UGWFXTGHSA-N
XLogP2.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
CID 169438158
2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid
CID 169444323
dipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
CID 131708655
2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid
CID 71750783
5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid
CID 87960871
2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
CID 70631591
2-butan-2-yloxycarbonyl-6-nitrobenzoic acid
CID 67718715
butan-2-yl 2-phenylmethoxybenzoate
CID 82186245
butan-2-yl 4-amino-2,5-difluorobenzoate
CID 104700517
butan-2-yl 2-amino-3,5-dimethylbenzoate
CID 63112676
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
butan-2-yl 2-(4-methylphenyl)benzoate
CID 139650592

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid (CID 169444232) is 2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid is [2H]c1c([2H])c([2H])c(C(=O)OC(C)CC)c(C(=O)O)c1[2H].
What is the InChIKey of 2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid?
The InChIKey is USZVTXIEQADBGH-UGWFXTGHSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-8(2)16-12(15)10-7-5-4-6-9(10)11(13)14/h4-8H,3H2,1-2H3,(H,13,14)/i4D,5D,6D,7D.
What are the key properties of 2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid?
2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid has a molecular weight of 226.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid is sourced from PubChem (CID 169444232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).