docos-1-enyl octadecanoate

C40H78O2 — CID 141143817

IUPACdocos-1-enyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCC=COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h37,39H,3-36,38H2,1-2H3
InChIKeyJOYHLBRXAXKBMA-UHFFFAOYSA-N
MW591.06 g/mol
LogP14.74
Rot. Bonds36

About docos-1-enyl octadecanoate

docos-1-enyl octadecanoate (PubChem CID 141143817) has the molecular formula C40H78O2 and a molecular weight of 591.06 g/mol. Its IUPAC name is docos-1-enyl octadecanoate.

Molecular Properties

Compound Namedocos-1-enyl octadecanoate
PubChem CID141143817
Molecular FormulaC40H78O2
Molecular Weight591.06 g/mol
Exact Mass590.60
IUPAC Namedocos-1-enyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCC=COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h37,39H,3-36,38H2,1-2H3
InChIKeyJOYHLBRXAXKBMA-UHFFFAOYSA-N
XLogP14.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.06
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 docos-1-enyl octadecanoate?
The IUPAC name of docos-1-enyl octadecanoate (CID 141143817) is docos-1-enyl octadecanoate.
What is the SMILES notation for docos-1-enyl octadecanoate?
The canonical SMILES for docos-1-enyl octadecanoate is CCCCCCCCCCCCCCCCCCCCC=COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of docos-1-enyl octadecanoate?
The InChIKey is JOYHLBRXAXKBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h37,39H,3-36,38H2,1-2H3.
What are the key properties of docos-1-enyl octadecanoate?
docos-1-enyl octadecanoate has a molecular weight of 591.06 g/mol, XLogP of 14.74, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docos-1-enyl octadecanoate is sourced from PubChem (CID 141143817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).