octadecanamide;prop-2-enyl octadecanoate

C39H77NO3 — CID 87402077

IUPACoctadecanamide;prop-2-enyl octadecanoate
SMILESC=CCOC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(N)=O
InChIInChI=1S/C21H40O2.C18H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4H,2-3,5-20H2,1H3;2-17H2,1H3,(H2,19,20)
InChIKeyDFYUUFNQIWWNCD-UHFFFAOYSA-N
MW608.05 g/mol
LogP12.71
Rot. Bonds34

About octadecanamide;prop-2-enyl octadecanoate

octadecanamide;prop-2-enyl octadecanoate (PubChem CID 87402077) has the molecular formula C39H77NO3 and a molecular weight of 608.05 g/mol. Its IUPAC name is octadecanamide;prop-2-enyl octadecanoate.

Molecular Properties

Compound Nameoctadecanamide;prop-2-enyl octadecanoate
PubChem CID87402077
Molecular FormulaC39H77NO3
Molecular Weight608.05 g/mol
Exact Mass607.59
IUPAC Nameoctadecanamide;prop-2-enyl octadecanoate
SMILESC=CCOC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(N)=O
InChIInChI=1S/C21H40O2.C18H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4H,2-3,5-20H2,1H3;2-17H2,1H3,(H2,19,20)
InChIKeyDFYUUFNQIWWNCD-UHFFFAOYSA-N
XLogP12.71
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.05
LogP ≤ 512.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadecanamide;prop-2-enyl octadecanoate?
The IUPAC name of octadecanamide;prop-2-enyl octadecanoate (CID 87402077) is octadecanamide;prop-2-enyl octadecanoate.
What is the SMILES notation for octadecanamide;prop-2-enyl octadecanoate?
The canonical SMILES for octadecanamide;prop-2-enyl octadecanoate is C=CCOC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(N)=O.
What is the InChIKey of octadecanamide;prop-2-enyl octadecanoate?
The InChIKey is DFYUUFNQIWWNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2.C18H37NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4H,2-3,5-20H2,1H3;2-17H2,1H3,(H2,19,20).
What are the key properties of octadecanamide;prop-2-enyl octadecanoate?
octadecanamide;prop-2-enyl octadecanoate has a molecular weight of 608.05 g/mol, XLogP of 12.71, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanamide;prop-2-enyl octadecanoate is sourced from PubChem (CID 87402077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).