2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate

C44H66O8 — CID 101318453

IUPAC2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(-c2cccc(C(=O)OCC(C)CCCC)c2C(=O)OCCCCCCC)cc1C(=O)OCC(C)CCCC
InChIInChI=1S/C44H66O8/c1-7-11-15-17-19-28-49-41(45)37-27-26-35(30-39(37)43(47)52-32-34(6)23-14-10-4)36-24-21-25-38(42(46)51-31-33(5)22-13-9-3)40(36)44(48)50-29-20-18-16-12-8-2/h21,24-27,30,33-34H,7-20,22-23,28-29,31-32H2,1-6H3
InChIKeyRKMJLIKDEPDOAC-UHFFFAOYSA-N
MW723.00 g/mol
LogP11.57
Rot. Bonds27

About 2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate

2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate (PubChem CID 101318453) has the molecular formula C44H66O8 and a molecular weight of 723.00 g/mol. Its IUPAC name is 2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate
PubChem CID101318453
Molecular FormulaC44H66O8
Molecular Weight723.00 g/mol
Exact Mass722.48
IUPAC Name2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccc(-c2cccc(C(=O)OCC(C)CCCC)c2C(=O)OCCCCCCC)cc1C(=O)OCC(C)CCCC
InChIInChI=1S/C44H66O8/c1-7-11-15-17-19-28-49-41(45)37-27-26-35(30-39(37)43(47)52-32-34(6)23-14-10-4)36-24-21-25-38(42(46)51-31-33(5)22-13-9-3)40(36)44(48)50-29-20-18-16-12-8-2/h21,24-27,30,33-34H,7-20,22-23,28-29,31-32H2,1-6H3
InChIKeyRKMJLIKDEPDOAC-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'}

Analyze 2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate with MolForge

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Related Compounds

diheptyl 4-[3,4-bis(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate
CID 101318438
didecyl 4-[3-decoxycarbonyl-2-(1-decoxy-1-oxopropan-2-yl)phenyl]benzene-1,2-dicarboxylate
CID 88697205
ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 54102865
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
1,1'-biphenyl;dioctyl 4-[3,4-bis(octoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 88696689
1,1'-biphenyl;dinonyl 4-[3,4-bis(nonoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 88696688
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate
CID 139981286
1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate
CID 88696853
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223

Frequently Asked Questions

What is the IUPAC name of 2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate (CID 101318453) is 2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate is CCCCCCCOC(=O)c1ccc(-c2cccc(C(=O)OCC(C)CCCC)c2C(=O)OCCCCCCC)cc1C(=O)OCC(C)CCCC.
What is the InChIKey of 2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate?
The InChIKey is RKMJLIKDEPDOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66O8/c1-7-11-15-17-19-28-49-41(45)37-27-26-35(30-39(37)43(47)52-32-34(6)23-14-10-4)36-24-21-25-38(42(46)51-31-33(5)22-13-9-3)40(36)44(48)50-29-20-18-16-12-8-2/h21,24-27,30,33-34H,7-20,22-23,28-29,31-32H2,1-6H3.
What are the key properties of 2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate?
2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(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 2-O-heptyl 1-O-(2-methylhexyl) 3-[4-heptoxycarbonyl-3-(2-methylhexoxycarbonyl)phenyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 101318453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).