1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate

C20H30O4 — CID 22020303

IUPAC1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate
SMILESCCCCCC(CC)OC(=O)c1ccccc1C(=O)OCC(C)C
InChIInChI=1S/C20H30O4/c1-5-7-8-11-16(6-2)24-20(22)18-13-10-9-12-17(18)19(21)23-14-15(3)4/h9-10,12-13,15-16H,5-8,11,14H2,1-4H3
InChIKeySCBAGIFUMKCHBM-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.02
Rot. Bonds10

About 1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate

1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate (PubChem CID 22020303) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate
PubChem CID22020303
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate
SMILESCCCCCC(CC)OC(=O)c1ccccc1C(=O)OCC(C)C
InChIInChI=1S/C20H30O4/c1-5-7-8-11-16(6-2)24-20(22)18-13-10-9-12-17(18)19(21)23-14-15(3)4/h9-10,12-13,15-16H,5-8,11,14H2,1-4H3
InChIKeySCBAGIFUMKCHBM-UHFFFAOYSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.02
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

dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
2-O-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849
octan-3-yl 2-aminobenzoate
CID 135329802
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate
CID 91720255
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate (CID 22020303) is 1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate is CCCCCC(CC)OC(=O)c1ccccc1C(=O)OCC(C)C.
What is the InChIKey of 1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate?
The InChIKey is SCBAGIFUMKCHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-7-8-11-16(6-2)24-20(22)18-13-10-9-12-17(18)19(21)23-14-15(3)4/h9-10,12-13,15-16H,5-8,11,14H2,1-4H3.
What are the key properties of 1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate?
1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate has a molecular weight of 334.46 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate is sourced from PubChem (CID 22020303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).