bis(6-hydroxy-5-methylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate

C22H34O6 — CID 171380112

IUPACbis(6-hydroxy-5-methylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
SMILES[2H]c1c([2H])c([2H])c(C(=O)OCCCCC(C)CO)c(C(=O)OCCCCC(C)CO)c1[2H]
InChIInChI=1S/C22H34O6/c1-17(15-23)9-5-7-13-27-21(25)19-11-3-4-12-20(19)22(26)28-14-8-6-10-18(2)16-24/h3-4,11-12,17-18,23-24H,5-10,13-16H2,1-2H3/i3D,4D,11D,12D
InChIKeyILUNEEJJEAXPJI-MIOPFRHHSA-N
MW398.53 g/mol
LogP3.60
Rot. Bonds14

About bis(6-hydroxy-5-methylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate

bis(6-hydroxy-5-methylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate (PubChem CID 171380112) has the molecular formula C22H34O6 and a molecular weight of 398.53 g/mol. Its IUPAC name is bis(6-hydroxy-5-methylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(6-hydroxy-5-methylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
PubChem CID171380112
Molecular FormulaC22H34O6
Molecular Weight398.53 g/mol
Exact Mass398.26
IUPAC Namebis(6-hydroxy-5-methylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
SMILES[2H]c1c([2H])c([2H])c(C(=O)OCCCCC(C)CO)c(C(=O)OCCCCC(C)CO)c1[2H]
InChIInChI=1S/C22H34O6/c1-17(15-23)9-5-7-13-27-21(25)19-11-3-4-12-20(19)22(26)28-14-8-6-10-18(2)16-24/h3-4,11-12,17-18,23-24H,5-10,13-16H2,1-2H3/i3D,4D,11D,12D
InChIKeyILUNEEJJEAXPJI-MIOPFRHHSA-N
XLogP3.60
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid
CID 169444236
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
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
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
dipropan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
CID 131708655
2,7-dimethyloctane-1,8-diol
CID 11008425
1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
CID 172687156
dibutan-2-yl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
CID 169438158
bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate
CID 174368039
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid
CID 71750783
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738

Frequently Asked Questions

What is the IUPAC name of bis(6-hydroxy-5-methylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate?
The IUPAC name of bis(6-hydroxy-5-methylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate (CID 171380112) is bis(6-hydroxy-5-methylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(6-hydroxy-5-methylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate?
The canonical SMILES for bis(6-hydroxy-5-methylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate is [2H]c1c([2H])c([2H])c(C(=O)OCCCCC(C)CO)c(C(=O)OCCCCC(C)CO)c1[2H].
What is the InChIKey of bis(6-hydroxy-5-methylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate?
The InChIKey is ILUNEEJJEAXPJI-MIOPFRHHSA-N. The full InChI is InChI=1S/C22H34O6/c1-17(15-23)9-5-7-13-27-21(25)19-11-3-4-12-20(19)22(26)28-14-8-6-10-18(2)16-24/h3-4,11-12,17-18,23-24H,5-10,13-16H2,1-2H3/i3D,4D,11D,12D.
What are the key properties of bis(6-hydroxy-5-methylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate?
bis(6-hydroxy-5-methylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate has a molecular weight of 398.53 g/mol, XLogP of 3.60, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-hydroxy-5-methylhexyl) 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate is sourced from PubChem (CID 171380112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).