bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate

C42H48O8 — CID 175392349

IUPACbis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate
SMILESCC(C)CC(C)OC(=O)c1ccccc1C(=O)OC(C)CC(C)C.O=C(OCc1ccccc1)c1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C22H18O4.C20H30O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18;1-13(2)11-15(5)23-19(21)17-9-7-8-10-18(17)20(22)24-16(6)12-14(3)4/h1-14H,15-16H2;7-10,13-16H,11-12H2,1-6H3
InChIKeyYRSKGCPNSNVSTI-UHFFFAOYSA-N
MW680.84 g/mol
LogP9.27
Rot. Bonds14

About bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate

bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate (PubChem CID 175392349) has the molecular formula C42H48O8 and a molecular weight of 680.84 g/mol. Its IUPAC name is bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate
PubChem CID175392349
Molecular FormulaC42H48O8
Molecular Weight680.84 g/mol
Exact Mass680.33
IUPAC Namebis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate
SMILESCC(C)CC(C)OC(=O)c1ccccc1C(=O)OC(C)CC(C)C.O=C(OCc1ccccc1)c1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C22H18O4.C20H30O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18;1-13(2)11-15(5)23-19(21)17-9-7-8-10-18(17)20(22)24-16(6)12-14(3)4/h1-14H,15-16H2;7-10,13-16H,11-12H2,1-6H3
InChIKeyYRSKGCPNSNVSTI-UHFFFAOYSA-N
XLogP9.27
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methylpentan-2-yl 2-aminobenzoate
CID 61278616
1-O-butyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720765
1-O-decyl 2-O-(4-methylpentan-2-yl) benzene-1,2-dicarboxylate
CID 91720406
copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
1-phenylpropan-2-yl 2-hydroxybenzoate
CID 139897029
butan-2-yl 2-phenylmethoxybenzoate
CID 82186245
benzyl 2-(dimethylamino)benzoate
CID 58143131
1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate
CID 57186966
benzyl 2-(3-hydroxypropanoyl)benzoate
CID 164827518
4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 61279025

Frequently Asked Questions

What is the IUPAC name of bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate?
The IUPAC name of bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate (CID 175392349) is bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate?
The canonical SMILES for bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate is CC(C)CC(C)OC(=O)c1ccccc1C(=O)OC(C)CC(C)C.O=C(OCc1ccccc1)c1ccccc1C(=O)OCc1ccccc1.
What is the InChIKey of bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate?
The InChIKey is YRSKGCPNSNVSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4.C20H30O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18;1-13(2)11-15(5)23-19(21)17-9-7-8-10-18(17)20(22)24-16(6)12-14(3)4/h1-14H,15-16H2;7-10,13-16H,11-12H2,1-6H3.
What are the key properties of bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate?
bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate has a molecular weight of 680.84 g/mol, XLogP of 9.27, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 175392349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).