bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate

C88H158O8 — CID 101300004

IUPACbis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
SMILESC=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C
InChIInChI=1S/C88H158O8/c1-3-85(89)93-79-73-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-75-81-95-87(91)83-77-71-72-78-84(83)88(92)96-82-76-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-40-44-48-52-56-60-64-68-74-80-94-86(90)4-2/h3-4,71-72,77-78H,1-2,5-70,73-76,79-82H2
InChIKeyXRFQZLRMQSHYGK-UHFFFAOYSA-N
MW1344.22 g/mol
LogP28.77
Rot. Bonds80

About bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate

bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate (PubChem CID 101300004) has the molecular formula C88H158O8 and a molecular weight of 1344.22 g/mol. Its IUPAC name is bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
PubChem CID101300004
Molecular FormulaC88H158O8
Molecular Weight1344.22 g/mol
Exact Mass1343.20
IUPAC Namebis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
SMILESC=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C
InChIInChI=1S/C88H158O8/c1-3-85(89)93-79-73-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-75-81-95-87(91)83-77-71-72-78-84(83)88(92)96-82-76-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-40-44-48-52-56-60-64-68-74-80-94-86(90)4-2/h3-4,71-72,77-78H,1-2,5-70,73-76,79-82H2
InChIKeyXRFQZLRMQSHYGK-UHFFFAOYSA-N
XLogP28.77
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds80
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001344.22
LogP ≤ 528.77
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
CID 159862866
azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate
CID 172770687
tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate
CID 23018371
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium
CID 161362423
2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid
CID 67719817
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
6-(2-benzoylphenoxy)hexyl prop-2-enoate
CID 172762769
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate (CID 101300004) is bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate is C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C.
What is the InChIKey of bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate?
The InChIKey is XRFQZLRMQSHYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H158O8/c1-3-85(89)93-79-73-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-75-81-95-87(91)83-77-71-72-78-84(83)88(92)96-82-76-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-40-44-48-52-56-60-64-68-74-80-94-86(90)4-2/h3-4,71-72,77-78H,1-2,5-70,73-76,79-82H2.
What are the key properties of bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate?
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate has a molecular weight of 1344.22 g/mol, XLogP of 28.77, 80 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 101300004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).