2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate

C26H42O4 — CID 92951653

IUPAC2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate
SMILESCCCC[C@H](C)CCCOC(=O)c1ccccc1C(=O)OCC[C@H](CC)CCCC
InChIInChI=1S/C26H42O4/c1-5-8-13-21(4)14-12-19-29-25(27)23-16-10-11-17-24(23)26(28)30-20-18-22(7-3)15-9-6-2/h10-11,16-17,21-22H,5-9,12-15,18-20H2,1-4H3/t21-,22+/m0/s1
InChIKeyIUYBJQLDYPVZHG-FCHUYYIVSA-N
MW418.62 g/mol
LogP7.21
Rot. Bonds16

About 2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate

2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate (PubChem CID 92951653) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate
PubChem CID92951653
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate
SMILESCCCC[C@H](C)CCCOC(=O)c1ccccc1C(=O)OCC[C@H](CC)CCCC
InChIInChI=1S/C26H42O4/c1-5-8-13-21(4)14-12-19-29-25(27)23-16-10-11-17-24(23)26(28)30-20-18-22(7-3)15-9-6-2/h10-11,16-17,21-22H,5-9,12-15,18-20H2,1-4H3/t21-,22+/m0/s1
InChIKeyIUYBJQLDYPVZHG-FCHUYYIVSA-N
XLogP7.21
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 ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
2-(9-ethyl-3-methylundecoxy)carbonylbenzoic acid
CID 162136661
bis(4-octyldodecyl) benzene-1,2-dicarboxylate
CID 57296584
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
2-O-(2-ethylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720158
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720190
1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate
CID 91720248
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate
CID 6424115

Frequently Asked Questions

What is the IUPAC name of 2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate (CID 92951653) is 2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate is CCCC[C@H](C)CCCOC(=O)c1ccccc1C(=O)OCC[C@H](CC)CCCC.
What is the InChIKey of 2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate?
The InChIKey is IUYBJQLDYPVZHG-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H42O4/c1-5-8-13-21(4)14-12-19-29-25(27)23-16-10-11-17-24(23)26(28)30-20-18-22(7-3)15-9-6-2/h10-11,16-17,21-22H,5-9,12-15,18-20H2,1-4H3/t21-,22+/m0/s1.
What are the key properties of 2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate?
2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate has a molecular weight of 418.62 g/mol, XLogP of 7.21, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 92951653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).