2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate

C39H46O8 — CID 70136951

IUPAC2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1.O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1
InChIInChI=1S/C20H26O4.C19H20O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h7-8,13-16H,1-6,9-12H2;4-12H,2-3,13-14H2,1H3
InChIKeyVZLXXVTVCOKXDE-UHFFFAOYSA-N
MW642.79 g/mol
LogP8.67
Rot. Bonds11

About 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate

2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate (PubChem CID 70136951) has the molecular formula C39H46O8 and a molecular weight of 642.79 g/mol. Its IUPAC name is 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate
PubChem CID70136951
Molecular FormulaC39H46O8
Molecular Weight642.79 g/mol
Exact Mass642.32
IUPAC Name2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1.O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1
InChIInChI=1S/C20H26O4.C19H20O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h7-8,13-16H,1-6,9-12H2;4-12H,2-3,13-14H2,1H3
InChIKeyVZLXXVTVCOKXDE-UHFFFAOYSA-N
XLogP8.67
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate
CID 174739456
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate
CID 90184870
benzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate
CID 67738318
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
cyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate
CID 159265415
dibutyl benzene-1,2-dicarboxylate
CID 69108201
dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid
CID 159562956
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
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate (CID 70136951) is 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate is CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1.O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1.
What is the InChIKey of 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate?
The InChIKey is VZLXXVTVCOKXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4.C19H20O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h7-8,13-16H,1-6,9-12H2;4-12H,2-3,13-14H2,1H3.
What are the key properties of 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate?
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate has a molecular weight of 642.79 g/mol, XLogP of 8.67, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 70136951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).