dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate

C16H22O4 — CID 169438158

IUPACdibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
SMILES[2H]c1c([2H])c([2H])c(C(=O)OC(C)CC)c(C(=O)OC(C)CC)c1[2H]
InChIInChI=1S/C16H22O4/c1-5-11(3)19-15(17)13-9-7-8-10-14(13)16(18)20-12(4)6-2/h7-12H,5-6H2,1-4H3/i7D,8D,9D,10D
InChIKeyHAPGVMADJBQOGC-ULDPCNCHSA-N
MW282.37 g/mol
LogP3.60
Rot. Bonds6

About dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate

dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate (PubChem CID 169438158) has the molecular formula C16H22O4 and a molecular weight of 282.37 g/mol. Its IUPAC name is dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
PubChem CID169438158
Molecular FormulaC16H22O4
Molecular Weight282.37 g/mol
Exact Mass282.18
IUPAC Namedibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
SMILES[2H]c1c([2H])c([2H])c(C(=O)OC(C)CC)c(C(=O)OC(C)CC)c1[2H]
InChIInChI=1S/C16H22O4/c1-5-11(3)19-15(17)13-9-7-8-10-14(13)16(18)20-12(4)6-2/h7-12H,5-6H2,1-4H3/i7D,8D,9D,10D
InChIKeyHAPGVMADJBQOGC-ULDPCNCHSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid
CID 169444232
dipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
CID 131708655
2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid
CID 169444323
butan-2-yl 4-amino-2,5-difluorobenzoate
CID 104700517
butan-2-yl 2-amino-3,5-dimethylbenzoate
CID 63112676
butan-2-yl 2-(4-methylphenyl)benzoate
CID 139650592
butan-2-yl pyrimidine-5-carboxylate
CID 159134855
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
butan-2-yl 2-phenylmethoxybenzoate
CID 82186245
5-butan-2-yloxycarbonyl-2,4-dimethoxy-3-pentan-3-yloxybenzoic acid
CID 87960871
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314

Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate?
The IUPAC name of dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate (CID 169438158) is dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate.
What is the SMILES notation for dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate?
The canonical SMILES for dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate is [2H]c1c([2H])c([2H])c(C(=O)OC(C)CC)c(C(=O)OC(C)CC)c1[2H].
What is the InChIKey of dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate?
The InChIKey is HAPGVMADJBQOGC-ULDPCNCHSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-11(3)19-15(17)13-9-7-8-10-14(13)16(18)20-12(4)6-2/h7-12H,5-6H2,1-4H3/i7D,8D,9D,10D.
What are the key properties of dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate?
dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate has a molecular weight of 282.37 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate is sourced from PubChem (CID 169438158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).