2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate

C21H32O4 — CID 91720789

IUPAC2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate
SMILESCCCCCOC(=O)c1ccccc1C(=O)OC(C)CCCC(C)C
InChIInChI=1S/C21H32O4/c1-5-6-9-15-24-20(22)18-13-7-8-14-19(18)21(23)25-17(4)12-10-11-16(2)3/h7-8,13-14,16-17H,5-6,9-12,15H2,1-4H3
InChIKeyNHDKPFBZEUOHEU-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.41
Rot. Bonds11

About 2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate

2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate (PubChem CID 91720789) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate
PubChem CID91720789
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate
SMILESCCCCCOC(=O)c1ccccc1C(=O)OC(C)CCCC(C)C
InChIInChI=1S/C21H32O4/c1-5-6-9-15-24-20(22)18-13-7-8-14-19(18)21(23)25-17(4)12-10-11-16(2)3/h7-8,13-14,16-17H,5-6,9-12,15H2,1-4H3
InChIKeyNHDKPFBZEUOHEU-UHFFFAOYSA-N
XLogP5.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-decyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6423896
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720406
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720765
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate
CID 174922109
2-O-(4,4-dimethylpentan-2-yl) 1-O-hexyl benzene-1,2-dicarboxylate
CID 91719684
2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate
CID 6424024
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689

Frequently Asked Questions

What is the IUPAC name of 2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate (CID 91720789) is 2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate is CCCCCOC(=O)c1ccccc1C(=O)OC(C)CCCC(C)C.
What is the InChIKey of 2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate?
The InChIKey is NHDKPFBZEUOHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-5-6-9-15-24-20(22)18-13-7-8-14-19(18)21(23)25-17(4)12-10-11-16(2)3/h7-8,13-14,16-17H,5-6,9-12,15H2,1-4H3.
What are the key properties of 2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate?
2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate has a molecular weight of 348.48 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).