45-ethenoxy-45-oxopentatetracontanoic acid

C47H90O4 — CID 139682706

IUPAC45-ethenoxy-45-oxopentatetracontanoic acid
SMILESC=COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C47H90O4/c1-2-51-47(50)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46(48)49/h2H,1,3-45H2,(H,48,49)
InChIKeyXLHRPOLKUPQLKJ-UHFFFAOYSA-N
MW719.23 g/mol
LogP16.53
Rot. Bonds45

About 45-ethenoxy-45-oxopentatetracontanoic acid

45-ethenoxy-45-oxopentatetracontanoic acid (PubChem CID 139682706) has the molecular formula C47H90O4 and a molecular weight of 719.23 g/mol. Its IUPAC name is 45-ethenoxy-45-oxopentatetracontanoic acid.

Molecular Properties

Compound Name45-ethenoxy-45-oxopentatetracontanoic acid
PubChem CID139682706
Molecular FormulaC47H90O4
Molecular Weight719.23 g/mol
Exact Mass718.68
IUPAC Name45-ethenoxy-45-oxopentatetracontanoic acid
SMILESC=COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C47H90O4/c1-2-51-47(50)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46(48)49/h2H,1,3-45H2,(H,48,49)
InChIKeyXLHRPOLKUPQLKJ-UHFFFAOYSA-N
XLogP16.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.23
LogP ≤ 516.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

30-ethenoxy-30-oxotriacontanoic acid
CID 139682683
11-ethenoxy-11-oxoundecanoic acid
CID 139682785
bis(ethenyl) hexanedioate
CID 19997
acetic acid;bis(ethenyl) dodecanedioate
CID 174577990
ethenyl 16-hydroxyhexadecanoate
CID 88593683
ethenyl 6-hydroxyhexanoate
CID 88593109
ethenyl octacosanoate
CID 54439588
ethenyl heptatriacontanoate
CID 139682782
ethenyl tetracontanoate
CID 139682936
8-oxo-8-prop-2-enoxyoctanoic acid
CID 71357331
ethenyl henpentacontanoate
CID 139683011
acetic acid;ethenyl octadecanoate
CID 87067593

Frequently Asked Questions

What is the IUPAC name of 45-ethenoxy-45-oxopentatetracontanoic acid?
The IUPAC name of 45-ethenoxy-45-oxopentatetracontanoic acid (CID 139682706) is 45-ethenoxy-45-oxopentatetracontanoic acid.
What is the SMILES notation for 45-ethenoxy-45-oxopentatetracontanoic acid?
The canonical SMILES for 45-ethenoxy-45-oxopentatetracontanoic acid is C=COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 45-ethenoxy-45-oxopentatetracontanoic acid?
The InChIKey is XLHRPOLKUPQLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90O4/c1-2-51-47(50)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46(48)49/h2H,1,3-45H2,(H,48,49).
What are the key properties of 45-ethenoxy-45-oxopentatetracontanoic acid?
45-ethenoxy-45-oxopentatetracontanoic acid has a molecular weight of 719.23 g/mol, XLogP of 16.53, 45 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 45-ethenoxy-45-oxopentatetracontanoic acid is sourced from PubChem (CID 139682706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).