1-docos-1-enoxydocos-1-ene

C44H86O — CID 57033073

IUPAC1-docos-1-enoxydocos-1-ene
SMILESCCCCCCCCCCCCCCCCCCCCC=COC=CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-44H,3-40H2,1-2H3
InChIKeySMBMANYGPYRPCG-UHFFFAOYSA-N
MW631.17 g/mol
LogP16.89
Rot. Bonds40

About 1-docos-1-enoxydocos-1-ene

1-docos-1-enoxydocos-1-ene (PubChem CID 57033073) has the molecular formula C44H86O and a molecular weight of 631.17 g/mol. Its IUPAC name is 1-docos-1-enoxydocos-1-ene.

Molecular Properties

Compound Name1-docos-1-enoxydocos-1-ene
PubChem CID57033073
Molecular FormulaC44H86O
Molecular Weight631.17 g/mol
Exact Mass630.67
IUPAC Name1-docos-1-enoxydocos-1-ene
SMILESCCCCCCCCCCCCCCCCCCCCC=COC=CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-44H,3-40H2,1-2H3
InChIKeySMBMANYGPYRPCG-UHFFFAOYSA-N
XLogP16.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds40
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.17
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 1-docos-1-enoxydocos-1-ene?
The IUPAC name of 1-docos-1-enoxydocos-1-ene (CID 57033073) is 1-docos-1-enoxydocos-1-ene.
What is the SMILES notation for 1-docos-1-enoxydocos-1-ene?
The canonical SMILES for 1-docos-1-enoxydocos-1-ene is CCCCCCCCCCCCCCCCCCCCC=COC=CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-docos-1-enoxydocos-1-ene?
The InChIKey is SMBMANYGPYRPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-44H,3-40H2,1-2H3.
What are the key properties of 1-docos-1-enoxydocos-1-ene?
1-docos-1-enoxydocos-1-ene has a molecular weight of 631.17 g/mol, XLogP of 16.89, 40 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-docos-1-enoxydocos-1-ene is sourced from PubChem (CID 57033073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).