ethane;octadecanoyl octadecanoate

C38H76O3 — CID 174636018

IUPACethane;octadecanoyl octadecanoate
SMILESCC.CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O3.C2H6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2/h3-34H2,1-2H3;1-2H3
InChIKeyJWNWDVGEHBINBC-UHFFFAOYSA-N
MW581.02 g/mol
LogP13.61
Rot. Bonds32

About ethane;octadecanoyl octadecanoate

ethane;octadecanoyl octadecanoate (PubChem CID 174636018) has the molecular formula C38H76O3 and a molecular weight of 581.02 g/mol. Its IUPAC name is ethane;octadecanoyl octadecanoate.

Molecular Properties

Compound Nameethane;octadecanoyl octadecanoate
PubChem CID174636018
Molecular FormulaC38H76O3
Molecular Weight581.02 g/mol
Exact Mass580.58
IUPAC Nameethane;octadecanoyl octadecanoate
SMILESCC.CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O3.C2H6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2/h3-34H2,1-2H3;1-2H3
InChIKeyJWNWDVGEHBINBC-UHFFFAOYSA-N
XLogP13.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.02
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
dodecanoyl dodecanoate;sulfane
CID 174888621
dodecanoyl dodecanoate;ethanol
CID 157135932
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
lithium;hydride;octadecanoyl octadecanoate
CID 173213572
alumane;tetradecanoyl tetradecanoate;zinc
CID 173056587
sodium;hydride;octanoyl octadecanoate
CID 173299765
dimagnesium;hydride;octanoyl nonanoate
CID 173350216

Frequently Asked Questions

What is the IUPAC name of ethane;octadecanoyl octadecanoate?
The IUPAC name of ethane;octadecanoyl octadecanoate (CID 174636018) is ethane;octadecanoyl octadecanoate.
What is the SMILES notation for ethane;octadecanoyl octadecanoate?
The canonical SMILES for ethane;octadecanoyl octadecanoate is CC.CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of ethane;octadecanoyl octadecanoate?
The InChIKey is JWNWDVGEHBINBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O3.C2H6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2/h3-34H2,1-2H3;1-2H3.
What are the key properties of ethane;octadecanoyl octadecanoate?
ethane;octadecanoyl octadecanoate has a molecular weight of 581.02 g/mol, XLogP of 13.61, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;octadecanoyl octadecanoate is sourced from PubChem (CID 174636018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).