icosyl 2-methyltricos-2-enoate

C44H86O2 — CID 90881383

IUPACicosyl 2-methyltricos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCC=C(C)C(=O)OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86O2/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43(3)44(45)46-42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2/h41H,4-40,42H2,1-3H3
InChIKeyUSJWPLGRQQBJNV-UHFFFAOYSA-N
MW647.17 g/mol
LogP15.95
Rot. Bonds39

About icosyl 2-methyltricos-2-enoate

icosyl 2-methyltricos-2-enoate (PubChem CID 90881383) has the molecular formula C44H86O2 and a molecular weight of 647.17 g/mol. Its IUPAC name is icosyl 2-methyltricos-2-enoate.

Molecular Properties

Compound Nameicosyl 2-methyltricos-2-enoate
PubChem CID90881383
Molecular FormulaC44H86O2
Molecular Weight647.17 g/mol
Exact Mass646.66
IUPAC Nameicosyl 2-methyltricos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCC=C(C)C(=O)OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86O2/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43(3)44(45)46-42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2/h41H,4-40,42H2,1-3H3
InChIKeyUSJWPLGRQQBJNV-UHFFFAOYSA-N
XLogP15.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.17
LogP ≤ 515.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

heptyl 2-methylhexadec-2-enoate
CID 174820936
dodecyl 2-methylhenicos-2-enoate
CID 57172953
heptyl 2-methylundec-2-enoate
CID 174231744
nonyl 2-methylnon-2-enoate
CID 175301846
propyl 2-methyltridec-2-enoate
CID 174821186
2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate
CID 175232139
octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate
CID 57086036
propyl (E)-2-methylhept-2-enoate
CID 13122849
butyl 2-methylundec-2-enoate;methyl prop-2-enoate
CID 174897680
2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
CID 173367068
undecyl (E)-2-methylbut-2-enoate
CID 91701896
heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid
CID 159623260

Frequently Asked Questions

What is the IUPAC name of icosyl 2-methyltricos-2-enoate?
The IUPAC name of icosyl 2-methyltricos-2-enoate (CID 90881383) is icosyl 2-methyltricos-2-enoate.
What is the SMILES notation for icosyl 2-methyltricos-2-enoate?
The canonical SMILES for icosyl 2-methyltricos-2-enoate is CCCCCCCCCCCCCCCCCCCCC=C(C)C(=O)OCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of icosyl 2-methyltricos-2-enoate?
The InChIKey is USJWPLGRQQBJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O2/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43(3)44(45)46-42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2/h41H,4-40,42H2,1-3H3.
What are the key properties of icosyl 2-methyltricos-2-enoate?
icosyl 2-methyltricos-2-enoate has a molecular weight of 647.17 g/mol, XLogP of 15.95, 39 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl 2-methyltricos-2-enoate is sourced from PubChem (CID 90881383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).