bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate

C26H42O4 — CID 100928523

IUPACbis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
SMILESCCCCCCC[C@@H](C)OC(=O)c1cccc(C(=O)O[C@H](C)CCCCCCC)c1
InChIInChI=1S/C26H42O4/c1-5-7-9-11-13-16-21(3)29-25(27)23-18-15-19-24(20-23)26(28)30-22(4)17-14-12-10-8-6-2/h15,18-22H,5-14,16-17H2,1-4H3/t21-,22-/m1/s1
InChIKeyGWCOWVYKGDMSAL-FGZHOGPDSA-N
MW418.62 g/mol
LogP7.50
Rot. Bonds16

About bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate

bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate (PubChem CID 100928523) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
PubChem CID100928523
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namebis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
SMILESCCCCCCC[C@@H](C)OC(=O)c1cccc(C(=O)O[C@H](C)CCCCCCC)c1
InChIInChI=1S/C26H42O4/c1-5-7-9-11-13-16-21(3)29-25(27)23-18-15-19-24(20-23)26(28)30-22(4)17-14-12-10-8-6-2/h15,18-22H,5-14,16-17H2,1-4H3/t21-,22-/m1/s1
InChIKeyGWCOWVYKGDMSAL-FGZHOGPDSA-N
XLogP7.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentadecan-2-yl 3-methylbenzoate
CID 531573
pentadecan-2-yl 3-fluorobenzoate
CID 579150
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
CID 59288938
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91737143
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
[(2R)-octan-2-yl] 6-hydroxynaphthalene-2-carboxylate
CID 14438423
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080

Frequently Asked Questions

What is the IUPAC name of bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate (CID 100928523) is bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate is CCCCCCC[C@@H](C)OC(=O)c1cccc(C(=O)O[C@H](C)CCCCCCC)c1.
What is the InChIKey of bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate?
The InChIKey is GWCOWVYKGDMSAL-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H42O4/c1-5-7-9-11-13-16-21(3)29-25(27)23-18-15-19-24(20-23)26(28)30-22(4)17-14-12-10-8-6-2/h15,18-22H,5-14,16-17H2,1-4H3/t21-,22-/m1/s1.
What are the key properties of bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate?
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate has a molecular weight of 418.62 g/mol, XLogP of 7.50, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 100928523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).