diheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate

C44H66O8 — CID 101318438

IUPACdiheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCC(C)CCCC)c(C(=O)OCC(C)CCCC)c2)cc1C(=O)OCCCCCCC
InChIInChI=1S/C44H66O8/c1-7-11-15-17-19-27-49-41(45)37-25-23-35(29-39(37)43(47)50-28-20-18-16-12-8-2)36-24-26-38(42(46)51-31-33(5)21-13-9-3)40(30-36)44(48)52-32-34(6)22-14-10-4/h23-26,29-30,33-34H,7-22,27-28,31-32H2,1-6H3
InChIKeyBTDPDZJJBZRWDQ-UHFFFAOYSA-N
MW723.00 g/mol
LogP11.57
Rot. Bonds27

About diheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate

diheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate (PubChem CID 101318438) has the molecular formula C44H66O8 and a molecular weight of 723.00 g/mol. Its IUPAC name is diheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate
PubChem CID101318438
Molecular FormulaC44H66O8
Molecular Weight723.00 g/mol
Exact Mass722.48
IUPAC Namediheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCC(C)CCCC)c(C(=O)OCC(C)CCCC)c2)cc1C(=O)OCCCCCCC
InChIInChI=1S/C44H66O8/c1-7-11-15-17-19-27-49-41(45)37-25-23-35(29-39(37)43(47)50-28-20-18-16-12-8-2)36-24-26-38(42(46)51-31-33(5)21-13-9-3)40(30-36)44(48)52-32-34(6)22-14-10-4/h23-26,29-30,33-34H,7-22,27-28,31-32H2,1-6H3
InChIKeyBTDPDZJJBZRWDQ-UHFFFAOYSA-N
XLogP11.57
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.00
LogP ≤ 511.57
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-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate
CID 101318453
1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate
CID 91720248
2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720190
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate
CID 91720884
didecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-dicarboxylate
CID 88697205
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 54102865

Frequently Asked Questions

What is the IUPAC name of diheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate?
The IUPAC name of diheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate (CID 101318438) is diheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for diheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate?
The canonical SMILES for diheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate is CCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCC(C)CCCC)c(C(=O)OCC(C)CCCC)c2)cc1C(=O)OCCCCCCC.
What is the InChIKey of diheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate?
The InChIKey is BTDPDZJJBZRWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66O8/c1-7-11-15-17-19-27-49-41(45)37-25-23-35(29-39(37)43(47)50-28-20-18-16-12-8-2)36-24-26-38(42(46)51-31-33(5)21-13-9-3)40(30-36)44(48)52-32-34(6)22-14-10-4/h23-26,29-30,33-34H,7-22,27-28,31-32H2,1-6H3.
What are the key properties of diheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate?
diheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate has a molecular weight of 723.00 g/mol, XLogP of 11.57, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 101318438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).