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

C19H20O4 — CID 169434204

IUPAC2-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
SMILES[2H][13c]1[13c]([2H])[13c]([2H])[13c](C(=O)OCc2ccccc2)[13c](C(=O)OCCCC)[13c]1[2H]
InChIInChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3/i7+1D,8+1D,11+1D,12+1D,16+1,17+1
InChIKeyIRIAEXORFWYRCZ-QAPMHTEASA-N
MW322.34 g/mol
LogP4.00
Rot. Bonds7

About 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

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 (PubChem CID 169434204) has the molecular formula C19H20O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID169434204
Molecular FormulaC19H20O4
Molecular Weight322.34 g/mol
Exact Mass322.18
IUPAC Name2-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
SMILES[2H][13c]1[13c]([2H])[13c]([2H])[13c](C(=O)OCc2ccccc2)[13c](C(=O)OCCCC)[13c]1[2H]
InChIInChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3/i7+1D,8+1D,11+1D,12+1D,16+1,17+1
InChIKeyIRIAEXORFWYRCZ-QAPMHTEASA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate
CID 90184870
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686763
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate
CID 70136951
benzyl acetate;butyl acetate
CID 158391193
benzyl propanoate;butyl propanoate
CID 19966788
2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720489
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H][13c]1[13c]([2H])[13c]([2H])[13c](C(=O)OCc2ccccc2)[13c](C(=O)OCCCC)[13c]1[2H].
What is the InChIKey of 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?
The InChIKey is IRIAEXORFWYRCZ-QAPMHTEASA-N. The full InChI is InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3/i7+1D,8+1D,11+1D,12+1D,16+1,17+1.
What are the key properties of 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?
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 has a molecular weight of 322.34 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169434204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).