2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate

C47H66O8 — CID 90184870

IUPAC2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate
SMILESCC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C.CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C28H46O4.C19H20O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4;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/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3;4-12H,2-3,13-14H2,1H3
InChIKeyPHFUESSDDIIWBC-UHFFFAOYSA-N
MW759.04 g/mol
LogP11.99
Rot. Bonds25

About 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate

2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate (PubChem CID 90184870) has the molecular formula C47H66O8 and a molecular weight of 759.04 g/mol. Its IUPAC name is 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate
PubChem CID90184870
Molecular FormulaC47H66O8
Molecular Weight759.04 g/mol
Exact Mass758.48
IUPAC Name2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate
SMILESCC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C.CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C28H46O4.C19H20O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4;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/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3;4-12H,2-3,13-14H2,1H3
InChIKeyPHFUESSDDIIWBC-UHFFFAOYSA-N
XLogP11.99
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.04
LogP ≤ 511.99
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

1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate
CID 174922109
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate
CID 70136951
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate (CID 90184870) is 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate is CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C.CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate?
The InChIKey is PHFUESSDDIIWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4.C19H20O4/c1-23(2)17-11-7-5-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-6-8-12-18-24(3)4;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/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3;4-12H,2-3,13-14H2,1H3.
What are the key properties of 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate?
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate has a molecular weight of 759.04 g/mol, XLogP of 11.99, 25 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;bis(8-methylnonyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 90184870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).